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NCID-ZINC03953971

 MMsINC code: MMs02382124
Type: Neutral
Formula: C9H15N5O2
SMILES:   O=C1NC(=NC(NCC(C)C)=C1NC=O)N
InChI:   InChI=1/C9H15N5O2/c1-5(2)3-11-7-6(12-4-15)8(16)14-9(10)13-7/h4-5H,3H2,1-2H3,(H,12,15)(H4,10,11,13,14,16)

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Potential Energy
Epot(MMFF94)=10.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.252 g/mol  logS: -1.60066  SlogP: -1.4084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622519  Sterimol/B1: 2.42946  Sterimol/B2: 3.58772  Sterimol/B3: 4.65592
  Sterimol/B4: 6.06928  Sterimol/L: 12.344 
 
 Surface and Volume Properties
  Accessible surface: 444.36  Positive charged surface: 330.323  Negative charged surface: 114.036  Volume: 207.75
  Hydrophobic surface: 165.183  Hydrophilic surface: 279.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.