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NCID-ZINC04715429

 MMsINC code: MMs02396494
Type: Neutral
Formula: C9H15N5O2
SMILES:   O=C1NC(=NC=C1C(=O)NCCN(C)C)N
InChI:   InChI=1/C9H15N5O2/c1-14(2)4-3-11-7(15)6-5-12-9(10)13-8(6)16/h5H,3-4H2,1-2H3,(H,11,15)(H3,10,12,13,16)

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Potential Energy
Epot(MMFF94)=-7.45952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.252 g/mol  logS: -0.69386  SlogP: -2.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252954  Sterimol/B1: 2.42813  Sterimol/B2: 3.17815  Sterimol/B3: 3.54271
  Sterimol/B4: 4.219  Sterimol/L: 15.4403 
 
 Surface and Volume Properties
  Accessible surface: 448.929  Positive charged surface: 368.515  Negative charged surface: 80.4143  Volume: 208.125
  Hydrophobic surface: 245.468  Hydrophilic surface: 203.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02396495
NCID-ZINC04715429