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CHEMBLOCK-ZINC01638996

 MMsINC code: MMs00528502
Type: Neutral
Formula: C9H14N4O3
SMILES:   O=C1N=C(N)C=CN1CC(=O)NCCCO
InChI:   InChI=1/C9H14N4O3/c10-7-2-4-13(9(16)12-7)6-8(15)11-3-1-5-14/h2,4,14H,1,3,5-6H2,(H,11,15)(H2,10,12,16)

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Potential Energy
Epot(MMFF94)=10.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.67962  SlogP: -1.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590241  Sterimol/B1: 2.61944  Sterimol/B2: 2.64013  Sterimol/B3: 4.07813
  Sterimol/B4: 4.77322  Sterimol/L: 16.1389 
 
 Surface and Volume Properties
  Accessible surface: 452.412  Positive charged surface: 321.527  Negative charged surface: 130.885  Volume: 206.875
  Hydrophobic surface: 215.368  Hydrophilic surface: 237.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.