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PUBCHEM-ZINC00339498

 MMsINC code: MMs02658859
Type: Neutral
Formula: C10H17N5O
SMILES:   O=C1NC(=NC=2NC(C)C(NC1=2)C)N(C)C
InChI:   InChI=1/C10H17N5O/c1-5-6(2)12-8-7(11-5)9(16)14-10(13-8)15(3)4/h5-6,11H,1-4H3,(H2,12,13,14,16)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=47.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.28 g/mol  logS: -1.15928  SlogP: -0.8273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692817  Sterimol/B1: 1.969  Sterimol/B2: 4.26465  Sterimol/B3: 4.69322
  Sterimol/B4: 4.70555  Sterimol/L: 12.9125 
 
 Surface and Volume Properties
  Accessible surface: 432.348  Positive charged surface: 355.816  Negative charged surface: 76.5312  Volume: 214.75
  Hydrophobic surface: 272.91  Hydrophilic surface: 159.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.