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NCID-ZINC05606030

 MMsINC code: MMs02479668
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCC)c2nc1
InChI:   InChI=1/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.36547  SlogP: -1.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532154  Sterimol/B1: 2.89858  Sterimol/B2: 2.98186  Sterimol/B3: 3.80524
  Sterimol/B4: 6.38587  Sterimol/L: 15.517 
 
 Surface and Volume Properties
  Accessible surface: 510.411  Positive charged surface: 406.43  Negative charged surface: 103.981  Volume: 257.625
  Hydrophobic surface: 245.277  Hydrophilic surface: 265.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.