MMsINC Database Search


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MMsINC code: MMs02000743

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O=C1N(CNc2ccc(cc2)C)C(=O)c2ncccc12

InChI:

InChI=1/C15H13N3O2/c1-10-4-6-11(7-5-10)17-9-18-14(19)12-3-2-8-16-13(12)15(18)20/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2343 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -2.59973	SlogP: 2.05562	Reactive groups: 0

Topological Properties
Globularity: 0.0818111	Sterimol/B1: 3.15905	Sterimol/B2: 3.2391	Sterimol/B3: 3.70452
Sterimol/B4: 5.87488	Sterimol/L: 15.1396

Surface and Volume Properties
Accessible surface: 486.767	Positive charged surface: 299.869	Negative charged surface: 186.899	Volume: 251.625
Hydrophobic surface: 363.427	Hydrophilic surface: 123.34

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.