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PUBCHEM-ZINC00339506

 MMsINC code: MMs02658863
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+/m1/s1

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Potential Energy
Epot(MMFF94)=47.7294 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: 0.0649735  Sterimol/B1: 2.98525  Sterimol/B2: 3.61439  Sterimol/B3: 4.12209
  Sterimol/B4: 4.39391  Sterimol/L: 13.2989 
 
 Surface and Volume Properties
  Accessible surface: 436.354  Positive charged surface: 357.478  Negative charged surface: 78.8762  Volume: 215.75
  Hydrophobic surface: 273.438  Hydrophilic surface: 162.916
 
 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.