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SIAL-ZINC00009567

 MMsINC code: MMs03911706
Type: Neutral
Formula: C11H13N3O2
SMILES:   O=C(NO)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.48312  SlogP: 0.54307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419091  Sterimol/B1: 2.52426  Sterimol/B2: 2.67006  Sterimol/B3: 3.34403
  Sterimol/B4: 6.05101  Sterimol/L: 14.0708 
 
 Surface and Volume Properties
  Accessible surface: 423.16  Positive charged surface: 246.743  Negative charged surface: 173.621  Volume: 206
  Hydrophobic surface: 217.733  Hydrophilic surface: 205.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03911707
SIAL-ZINC00009567