MMsINC Database Search


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MMsINC code: MMs00068848

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2nccc(c12)-c1ccccc1)C

InChI:

InChI=1/C15H13N3O2/c1-17-13-12(14(19)18(2)15(17)20)11(8-9-16-13)10-6-4-3-5-7-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7102 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.20542	SlogP: 2.3904	Reactive groups: 0

Topological Properties
Globularity: 0.0568548	Sterimol/B1: 2.96851	Sterimol/B2: 3.07328	Sterimol/B3: 4.701
Sterimol/B4: 6.09779	Sterimol/L: 13.3703

Surface and Volume Properties
Accessible surface: 473.229	Positive charged surface: 342.627	Negative charged surface: 126.962	Volume: 252.25
Hydrophobic surface: 407.41	Hydrophilic surface: 65.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.