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NCID-ZINC01652991

 MMsINC code: MMs02292093
Type: Neutral
Formula: C16H18N8O4
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)CCc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O
)C
InChI:   InChI=1/C16H18N8O4/c1-21-11-9(13(25)23(3)15(21)27)17-7(19-11)5-6-8-18-10-12(20-8)22(2)16(28)24(4)14(10)26/h5-6H2,1-4H3,(H,17,19)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.5174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.372 g/mol  logS: -1.7318  SlogP: 0.20154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458835  Sterimol/B1: 2.08812  Sterimol/B2: 2.52801  Sterimol/B3: 5.51523
  Sterimol/B4: 6.18979  Sterimol/L: 19.636 
 
 Surface and Volume Properties
  Accessible surface: 634.859  Positive charged surface: 507.961  Negative charged surface: 126.898  Volume: 327.875
  Hydrophobic surface: 393.366  Hydrophilic surface: 241.493
 
 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.