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NCID-ZINC05811760

 MMsINC code: MMs02501045
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1CCCCC1n1ncc2c1NC(=O)N=C2N
InChI:   InChI=1/C10H13N5O2/c11-8-6-5-12-15(7-3-1-2-4-17-7)9(6)14-10(16)13-8/h5,7H,1-4H2,(H3,11,13,14,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.55749  SlogP: 0.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082178  Sterimol/B1: 2.40108  Sterimol/B2: 3.46199  Sterimol/B3: 3.60396
  Sterimol/B4: 6.93615  Sterimol/L: 13.557 
 
 Surface and Volume Properties
  Accessible surface: 430.842  Positive charged surface: 306.491  Negative charged surface: 124.351  Volume: 208.125
  Hydrophobic surface: 242.323  Hydrophilic surface: 188.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.