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IFLAB-ZINC00123826

 MMsINC code: MMs01974417
Type: Neutral
Formula: C10H11N5O2
SMILES:   OC(=O)C1N(CCC1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C10H11N5O2/c16-10(17)6-2-1-3-15(6)9-7-8(12-4-11-7)13-5-14-9/h4-6H,1-3H2,(H,16,17)(H,11,12,13,14)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.231 g/mol  logS: -2.25883  SlogP: 0.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120842  Sterimol/B1: 2.94002  Sterimol/B2: 3.0234  Sterimol/B3: 3.86212
  Sterimol/B4: 5.95742  Sterimol/L: 11.5033 
 
 Surface and Volume Properties
  Accessible surface: 418.415  Positive charged surface: 322.812  Negative charged surface: 95.6034  Volume: 202
  Hydrophobic surface: 225.951  Hydrophilic surface: 192.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01974418
IFLAB-ZINC00123826