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NCID-ZINC01620182

 MMsINC code: MMs02268450
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1C(CCC1n1c2nc(ncc2nc1)N)CO
InChI:   InChI=1/C10H13N5O2/c11-10-12-3-7-9(14-10)15(5-13-7)8-2-1-6(4-16)17-8/h3,5-6,8,16H,1-2,4H2,(H2,11,12,14)/t6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -2.06178  SlogP: 0.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640985  Sterimol/B1: 2.67655  Sterimol/B2: 3.06635  Sterimol/B3: 3.11639
  Sterimol/B4: 5.51655  Sterimol/L: 13.6421 
 
 Surface and Volume Properties
  Accessible surface: 441.937  Positive charged surface: 350.359  Negative charged surface: 91.5778  Volume: 210.375
  Hydrophobic surface: 245.743  Hydrophilic surface: 196.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.