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IBS-ZINC02448554

MMsINC code: MMs01867722

Type: Neutral
Formula: C12H15N5O
SMILES:   O=C(N\N=C\c1n(ccc1)C)Cn1ccnc1C
InChI:   InChI=1/C12H15N5O/c1-10-13-5-7-17(10)9-12(18)15-14-8-11-4-3-6-16(11)2/h3-8H,9H2,1-2H3,(H,15,18)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.286 g/mol  logS: -0.54526  SlogP: 1.30592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728519  Sterimol/B1: 2.10027  Sterimol/B2: 3.71629  Sterimol/B3: 4.48619
  Sterimol/B4: 6.1351  Sterimol/L: 15.7605 
 
 Surface and Volume Properties
  Accessible surface: 507.33  Positive charged surface: 350.064  Negative charged surface: 157.266  Volume: 243.125
  Hydrophobic surface: 373.515  Hydrophilic surface: 133.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.