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PUBCHEM-ZINC05500018

 MMsINC code: MMs03288030
Type: Neutral
Formula: C9H13N5O
SMILES:   OC(CC)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C9H13N5O/c1-2-6(15)3-14-5-13-7-8(10)11-4-12-9(7)14/h4-6,15H,2-3H2,1H3,(H2,10,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -1.72453  SlogP: 0.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717322  Sterimol/B1: 2.21103  Sterimol/B2: 4.18548  Sterimol/B3: 4.36487
  Sterimol/B4: 4.72574  Sterimol/L: 13.651 
 
 Surface and Volume Properties
  Accessible surface: 412.421  Positive charged surface: 326.898  Negative charged surface: 85.5225  Volume: 197.375
  Hydrophobic surface: 207.418  Hydrophilic surface: 205.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.