MMsINC Database Search


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MMsINC code: MMs02646124

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(N\N=C\c1nc(ccc1)C)c1ccncc1

InChI:

InChI=1/C13H12N4O/c1-10-3-2-4-12(16-10)9-15-17-13(18)11-5-7-14-8-6-11/h2-9H,1H3,(H,17,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0331 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -1.48818	SlogP: 1.54892	Reactive groups: 0

Topological Properties
Globularity: 0.00301082	Sterimol/B1: 2.08896	Sterimol/B2: 2.10013	Sterimol/B3: 2.51212
Sterimol/B4: 6.55982	Sterimol/L: 15.7698

Surface and Volume Properties
Accessible surface: 489.88	Positive charged surface: 316.421	Negative charged surface: 173.459	Volume: 231.25
Hydrophobic surface: 379.59	Hydrophilic surface: 110.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.