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NCID-ZINC01562332

 MMsINC code: MMs02224316
Type: Neutral
Formula: C8H11N5O2
SMILES:   O=C1NC(=Nc2n(ncc12)C)NCCO
InChI:   InChI=1/C8H11N5O2/c1-13-6-5(4-10-13)7(15)12-8(11-6)9-2-3-14/h4,14H,2-3H2,1H3,(H2,9,11,12,15)

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Potential Energy
Epot(MMFF94)=4.36441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.209 g/mol  logS: -0.47144  SlogP: -0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304357  Sterimol/B1: 1.969  Sterimol/B2: 2.59755  Sterimol/B3: 2.72311
  Sterimol/B4: 7.64272  Sterimol/L: 12.5294 
 
 Surface and Volume Properties
  Accessible surface: 412.142  Positive charged surface: 318.203  Negative charged surface: 93.9387  Volume: 186.25
  Hydrophobic surface: 230.526  Hydrophilic surface: 181.616
 
 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.