MMsINC Database Search


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MMsINC code: MMs02677554

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5653 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.18305	SlogP: 3.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0147812	Sterimol/B1: 2.24838	Sterimol/B2: 3.09898	Sterimol/B3: 3.41018
Sterimol/B4: 6.28565	Sterimol/L: 15.8936

Surface and Volume Properties
Accessible surface: 502.506	Positive charged surface: 292.078	Negative charged surface: 199.356	Volume: 255.375
Hydrophobic surface: 432.75	Hydrophilic surface: 69.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.