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NANOSIN-ZINC00432008

 MMsINC code: MMs02192735
Type: Neutral
Formula: C10H14N6O
SMILES:   O=C1NC=Nc2[nH]c(nc12)N1CCN(CC1)C
InChI:   InChI=1/C10H14N6O/c1-15-2-4-16(5-3-15)10-13-7-8(14-10)11-6-12-9(7)17/h6H,2-5H2,1H3,(H2,11,12,13,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.263 g/mol  logS: -1.73201  SlogP: -0.4353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321989  Sterimol/B1: 2.6498  Sterimol/B2: 3.25894  Sterimol/B3: 3.75443
  Sterimol/B4: 4.04587  Sterimol/L: 14.3143 
 
 Surface and Volume Properties
  Accessible surface: 436.783  Positive charged surface: 355.856  Negative charged surface: 80.927  Volume: 212.125
  Hydrophobic surface: 258.568  Hydrophilic surface: 178.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02192736
NANOSIN-ZINC00432008