MMsINC Database Search


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MMsINC code: MMs00505236

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C(Nc1cccnc1)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C14H18N2O3/c17-12(16-11-4-3-7-15-10-11)8-14(9-13(18)19)5-1-2-6-14/h3-4,7,10H,1-2,5-6,8-9H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9082 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -2.50957	SlogP: 1.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0850561	Sterimol/B1: 3.01953	Sterimol/B2: 3.68573	Sterimol/B3: 4.60253
Sterimol/B4: 4.61333	Sterimol/L: 14.6434

Surface and Volume Properties
Accessible surface: 463.574	Positive charged surface: 309.753	Negative charged surface: 153.822	Volume: 251.25
Hydrophobic surface: 351.054	Hydrophilic surface: 112.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00505235
CHEMBLOCK-ZINC00532260