MMsINC Database Search


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MMsINC code: MMs02250062

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

O=C([O-])C(NC=O)Cc1ccc(N)cc1

InChI:

InChI=1/C10H12N2O3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,6,9H,5,11H2,(H,12,13)(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6339 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -1.46593	SlogP: -1.32423	Reactive groups: 0

Topological Properties
Globularity: 0.0531055	Sterimol/B1: 2.69722	Sterimol/B2: 3.11044	Sterimol/B3: 3.13057
Sterimol/B4: 5.57354	Sterimol/L: 12.2742

Surface and Volume Properties
Accessible surface: 397.648	Positive charged surface: 239.742	Negative charged surface: 157.906	Volume: 193.25
Hydrophobic surface: 189.467	Hydrophilic surface: 208.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02250061
NCID-ZINC01595858