MMsINC Database Search


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MMsINC code: MMs00849482

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C(NCc1cccnc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h1-8H,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)=29.0929 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -2.27062	SlogP: 0.6415	Reactive groups: 0

Topological Properties
Globularity: 0.107303	Sterimol/B1: 2.45312	Sterimol/B2: 3.4142	Sterimol/B3: 4.04109
Sterimol/B4: 6.67828	Sterimol/L: 13.6969

Surface and Volume Properties
Accessible surface: 464.909	Positive charged surface: 265.881	Negative charged surface: 199.028	Volume: 236.25
Hydrophobic surface: 341.052	Hydrophilic surface: 123.857

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:

MMs00849481
CHEMDIV-ZINC00325220