MMsINC Database Search


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MMsINC code: MMs01293681

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(N\N=C\c1ccncc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C15H12N4O/c20-15(19-18-10-11-4-7-16-8-5-11)13-3-1-2-12-6-9-17-14(12)13/h1-10,17H,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5417 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -2.56991	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 2.26866e-07	Sterimol/B1: 2.0998	Sterimol/B2: 2.10019	Sterimol/B3: 2.55855
Sterimol/B4: 6.92602	Sterimol/L: 16.7907

Surface and Volume Properties
Accessible surface: 504.433	Positive charged surface: 307.922	Negative charged surface: 190.127	Volume: 252.625
Hydrophobic surface: 377.553	Hydrophilic surface: 126.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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.