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CHEMBLOCK-ZINC04593526

 MMsINC code: MMs00560029
Type: Neutral
Formula: C9H14N6O3
SMILES:   O=C1NCCN1C1NC(=O)NC1N1CCNC1=O
InChI:   InChI=1/C9H14N6O3/c16-7-12-5(14-3-1-10-8(14)17)6(13-7)15-4-2-11-9(15)18/h5-6H,1-4H2,(H,10,17)(H,11,18)(H2,12,13,16)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-19.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.25 g/mol  logS: 0.37209  SlogP: -1.9982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127701  Sterimol/B1: 2.34553  Sterimol/B2: 3.20928  Sterimol/B3: 3.40017
  Sterimol/B4: 7.30054  Sterimol/L: 11.7409 
 
 Surface and Volume Properties
  Accessible surface: 434.937  Positive charged surface: 341.422  Negative charged surface: 93.5145  Volume: 215.875
  Hydrophobic surface: 204.054  Hydrophilic surface: 230.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.