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NCID-ZINC01652993

 MMsINC code: MMs02292095
Type: Neutral
Formula: C17H20N8O4
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)CCCc1[nH]c2c(n1)N(C)C(=O)N(C)C2=
O)C
InChI:   InChI=1/C17H20N8O4/c1-22-12-10(14(26)24(3)16(22)28)18-8(20-12)6-5-7-9-19-11-13(21-9)23(2)17(29)25(4)15(11)27/h5-7H2,1-4H3,(H,18,20)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-39.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.399 g/mol  logS: -1.93357  SlogP: 0.59164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835789  Sterimol/B1: 2.09346  Sterimol/B2: 2.3397  Sterimol/B3: 6.19342
  Sterimol/B4: 6.88904  Sterimol/L: 19.6923 
 
 Surface and Volume Properties
  Accessible surface: 662.845  Positive charged surface: 534.483  Negative charged surface: 128.362  Volume: 345.375
  Hydrophobic surface: 425.236  Hydrophilic surface: 237.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.