MMsINC Database Search


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MMsINC code: MMs02549227

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

o1c2cc(N)ccc2nc1-c1cc2nc([nH]c2cc1)C

InChI:

InChI=1/C15H12N4O/c1-8-17-11-4-2-9(6-13(11)18-8)15-19-12-5-3-10(16)7-14(12)20-15/h2-7H,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9581 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -4.83342	SlogP: 3.26172	Reactive groups: 0

Topological Properties
Globularity: 0.0024917	Sterimol/B1: 2.10034	Sterimol/B2: 2.51218	Sterimol/B3: 3.29693
Sterimol/B4: 5.4988	Sterimol/L: 17.3129

Surface and Volume Properties
Accessible surface: 501.391	Positive charged surface: 311.252	Negative charged surface: 190.139	Volume: 246.875
Hydrophobic surface: 353.034	Hydrophilic surface: 148.357

Pharmacophoric Properties
Hydrogen bond donors: 3	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.