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PUBCHEM-ZINC06187580

 MMsINC code: MMs03588760
Type: Neutral
Formula: C9H17N5O3
SMILES:   O=C1NC(NC2NCC(N=C12)C(O)C(O)C)N
InChI:   InChI=1/C9H17N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6-7,9,11,13,15-16H,2,10H2,1H3,(H,14,17)/t3-,4+,6-,7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=15.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.267 g/mol  logS: 1.0485  SlogP: -3.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687719  Sterimol/B1: 2.92994  Sterimol/B2: 3.12238  Sterimol/B3: 3.62461
  Sterimol/B4: 5.09491  Sterimol/L: 13.1578 
 
 Surface and Volume Properties
  Accessible surface: 433.661  Positive charged surface: 325.622  Negative charged surface: 108.038  Volume: 216.125
  Hydrophobic surface: 154.226  Hydrophilic surface: 279.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.