MMsINC Database Search


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MMsINC code: MMs02800059

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(NCc1ccccc1)c1c2nccnc2ccc1

InChI:

InChI=1/C16H13N3O/c20-16(19-11-12-5-2-1-3-6-12)13-7-4-8-14-15(13)18-10-9-17-14/h1-10H,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6788 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.59811	SlogP: 2.8262	Reactive groups: 0

Topological Properties
Globularity: 0.0525134	Sterimol/B1: 3.61682	Sterimol/B2: 3.62418	Sterimol/B3: 4.47786
Sterimol/B4: 4.93914	Sterimol/L: 16.1521

Surface and Volume Properties
Accessible surface: 502.624	Positive charged surface: 320.494	Negative charged surface: 182.13	Volume: 258.125
Hydrophobic surface: 425.885	Hydrophilic surface: 76.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.