MMsINC Database Search


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MMsINC code: MMs01710043

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1N(C=CC=C1)CC(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H13N3O2/c20-14(11-19-10-2-1-8-15(19)21)18-13-7-3-5-12-6-4-9-17-16(12)13/h1-10H,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4389 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.16932	SlogP: 2.0854	Reactive groups: 0

Topological Properties
Globularity: 0.0529062	Sterimol/B1: 3.2604	Sterimol/B2: 4.10914	Sterimol/B3: 4.56523
Sterimol/B4: 5.01305	Sterimol/L: 15.8555

Surface and Volume Properties
Accessible surface: 505.408	Positive charged surface: 297.125	Negative charged surface: 202.825	Volume: 262.375
Hydrophobic surface: 416.148	Hydrophilic surface: 89.26

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.