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NCID-ZINC01850040

 MMsINC code: MMs02371568
Type: Neutral
Formula: C9H13N5O
SMILES:   O=C1NC(=Nc2[nH]c(cc12)CN(C)C)N
InChI:   InChI=1/C9H13N5O/c1-14(2)4-5-3-6-7(11-5)12-9(10)13-8(6)15/h3H,4H2,1-2H3,(H4,10,11,12,13,15)

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Potential Energy
Epot(MMFF94)=-2.04784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -0.91751  SlogP: 0.0323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457251  Sterimol/B1: 2.17171  Sterimol/B2: 2.42001  Sterimol/B3: 3.80182
  Sterimol/B4: 5.86095  Sterimol/L: 13.2911 
 
 Surface and Volume Properties
  Accessible surface: 414.956  Positive charged surface: 310.854  Negative charged surface: 104.102  Volume: 193
  Hydrophobic surface: 215.483  Hydrophilic surface: 199.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02371569
NCID-ZINC01850040