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MMsINC code: MMs00485057

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(N)CC(=O)N

InChI:

InChI=1/C14H15N3O2/c15-12(8-13(16)18)14(19)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2846 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.31669	SlogP: 0.981	Reactive groups: 0

Topological Properties
Globularity: 0.0489158	Sterimol/B1: 3.34137	Sterimol/B2: 4.01988	Sterimol/B3: 4.05167
Sterimol/B4: 4.27086	Sterimol/L: 16.3774

Surface and Volume Properties
Accessible surface: 495.551	Positive charged surface: 296.194	Negative charged surface: 187.874	Volume: 245.25
Hydrophobic surface: 303.393	Hydrophilic surface: 192.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00485058
BACHEM-ZINC04899577