MMsINC Database Search


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MMsINC code: MMs00454030

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C1N2CCCc3c2c(-c2nn(Nc4ccccc4)cc12)ccc3

InChI:

InChI=1/C19H16N4O/c24-19-16-12-23(20-14-8-2-1-3-9-14)21-17(16)15-10-4-6-13-7-5-11-22(19)18(13)15/h1-4,6,8-10,12,20H,5,7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0482 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.2354	SlogP: 3.33167	Reactive groups: 0

Topological Properties
Globularity: 0.0203232	Sterimol/B1: 2.86305	Sterimol/B2: 2.93681	Sterimol/B3: 4.15333
Sterimol/B4: 6.34492	Sterimol/L: 16.3364

Surface and Volume Properties
Accessible surface: 541.873	Positive charged surface: 328.017	Negative charged surface: 213.857	Volume: 299.625
Hydrophobic surface: 445.746	Hydrophilic surface: 96.127

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.