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NCID-ZINC04430318

 MMsINC code: MMs02388185
Type: Neutral
Formula: C9H14N4O
SMILES:   OCC1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C9H14N4O/c10-8-6-3-5(4-14)1-2-7(6)12-9(11)13-8/h5,14H,1-4H2,(H4,10,11,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.238 g/mol  logS: -1.08988  SlogP: -0.26186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533276  Sterimol/B1: 2.29421  Sterimol/B2: 2.80175  Sterimol/B3: 3.06432
  Sterimol/B4: 6.77339  Sterimol/L: 12.3665 
 
 Surface and Volume Properties
  Accessible surface: 392.315  Positive charged surface: 313.165  Negative charged surface: 79.1506  Volume: 185.875
  Hydrophobic surface: 167.892  Hydrophilic surface: 224.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.