MMsINC Database Search


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MMsINC code: MMs02422503

Type: Ionized
Formula: C₁₆H₁₄N₃O₃-

SMILES:

O=C([O-])C(NC(=O)N=Nc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H15N3O3/c20-15(21)14(11-12-7-3-1-4-8-12)17-16(22)19-18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,22)(H,20,21)/p-1/b19-18+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8385 kcal/mol

Physical Properties
Molecular Weight: 296.306 g/mol	logS: -3.76801	SlogP: 1.84107	Reactive groups: 0

Topological Properties
Globularity: 0.0941539	Sterimol/B1: 2.5191	Sterimol/B2: 3.15949	Sterimol/B3: 3.89633
Sterimol/B4: 8.79145	Sterimol/L: 14.5625

Surface and Volume Properties
Accessible surface: 549.866	Positive charged surface: 282.162	Negative charged surface: 267.705	Volume: 280.125
Hydrophobic surface: 421.163	Hydrophilic surface: 128.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02422502
NCID-ZINC04974483