MMsINC Database Search


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MMsINC code: MMs00852939

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

o1cccc1-c1nc2n(c1Nc1ccc(cc1)C)C(=CC(=N2)C)C

InChI:

InChI=1/C19H18N4O/c1-12-6-8-15(9-7-12)21-18-17(16-5-4-10-24-16)22-19-20-13(2)11-14(3)23(18)19/h4-11,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.566 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -6.04355	SlogP: 5.16192	Reactive groups: 0

Topological Properties
Globularity: 0.157551	Sterimol/B1: 2.5264	Sterimol/B2: 2.54331	Sterimol/B3: 5.38206
Sterimol/B4: 9.35531	Sterimol/L: 14.9122

Surface and Volume Properties
Accessible surface: 572.528	Positive charged surface: 333.361	Negative charged surface: 239.167	Volume: 315.125
Hydrophobic surface: 501.429	Hydrophilic surface: 71.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.