MMsINC Database Search


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MMsINC code: MMs00570920

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

Oc1ccccc1-c1[nH]nc(n1)\C=C\c1cccnc1

InChI:

InChI=1/C15H12N4O/c20-13-6-2-1-5-12(13)15-17-14(18-19-15)8-7-11-4-3-9-16-10-11/h1-10,20H,(H,17,18,19)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3607 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -3.12805	SlogP: 2.7427	Reactive groups: 0

Topological Properties
Globularity: 0.00107579	Sterimol/B1: 2.14257	Sterimol/B2: 2.16488	Sterimol/B3: 3.18669
Sterimol/B4: 4.84241	Sterimol/L: 17.523

Surface and Volume Properties
Accessible surface: 510.406	Positive charged surface: 313.969	Negative charged surface: 196.437	Volume: 252.5
Hydrophobic surface: 390.378	Hydrophilic surface: 120.028

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.