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NCID-ZINC01691336

 MMsINC code: MMs02323444
Type: Neutral
Formula: C9H12N4O
SMILES:   O=C1NC=Nc2[nH]cc(c12)CN(C)C
InChI:   InChI=1/C9H12N4O/c1-13(2)4-6-3-10-8-7(6)9(14)12-5-11-8/h3,5H,4H2,1-2H3,(H2,10,11,12,14)

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Potential Energy
Epot(MMFF94)=21.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.222 g/mol  logS: -0.71366  SlogP: 0.7459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101351  Sterimol/B1: 2.42196  Sterimol/B2: 3.65919  Sterimol/B3: 4.18134
  Sterimol/B4: 4.73061  Sterimol/L: 11.6481 
 
 Surface and Volume Properties
  Accessible surface: 381.437  Positive charged surface: 302.356  Negative charged surface: 79.0808  Volume: 182.75
  Hydrophobic surface: 216.123  Hydrophilic surface: 165.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02323445
NCID-ZINC01691336