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MMsINC code: MMs02740364

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(NCc1cccnc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C14H16N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h1-4,7-8,11-12H,5-6,9H2,(H,16,17)(H,18,19)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.90961 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -0.46062	SlogP: 0.2965	Reactive groups: 0

Topological Properties
Globularity: 0.0979416	Sterimol/B1: 2.71368	Sterimol/B2: 3.04368	Sterimol/B3: 3.82946
Sterimol/B4: 6.35153	Sterimol/L: 13.823

Surface and Volume Properties
Accessible surface: 471.339	Positive charged surface: 310.159	Negative charged surface: 161.18	Volume: 245.625
Hydrophobic surface: 332.659	Hydrophilic surface: 138.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02740363
PUBCHEM-ZINC00874030