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CHEMBLOCK-ZINC03672342

 MMsINC code: MMs00540288
Type: Neutral
Formula: C9H14N4O2
SMILES:   O=C(NCCCn1ccnc1)C(=O)NC
InChI:   InChI=1/C9H14N4O2/c1-10-8(14)9(15)12-3-2-5-13-6-4-11-7-13/h4,6-7H,2-3,5H2,1H3,(H,10,14)(H,12,15)

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Potential Energy
Epot(MMFF94)=23.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.237 g/mol  logS: -0.43002  SlogP: -0.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434625  Sterimol/B1: 2.58419  Sterimol/B2: 3.50414  Sterimol/B3: 3.61185
  Sterimol/B4: 4.13859  Sterimol/L: 16.1002 
 
 Surface and Volume Properties
  Accessible surface: 451.477  Positive charged surface: 356.538  Negative charged surface: 94.9391  Volume: 203.75
  Hydrophobic surface: 301.307  Hydrophilic surface: 150.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.