MMsINC Database Search


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MMsINC code: MMs00919282

Type: Ionized
Formula: C₁₆H₁₂N₃O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)Nc1cccnc1

InChI:

InChI=1/C16H13N3O3/c20-14(18-10-4-3-7-17-9-10)8-12-11-5-1-2-6-13(11)19-15(12)16(21)22/h1-7,9,19H,8H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.386 kcal/mol

Physical Properties
Molecular Weight: 294.29 g/mol	logS: -2.83087	SlogP: 1.10757	Reactive groups: 0

Topological Properties
Globularity: 0.0817958	Sterimol/B1: 2.47114	Sterimol/B2: 2.89551	Sterimol/B3: 4.29477
Sterimol/B4: 7.39446	Sterimol/L: 15.4668

Surface and Volume Properties
Accessible surface: 497.026	Positive charged surface: 285.214	Negative charged surface: 207.327	Volume: 267.75
Hydrophobic surface: 358.15	Hydrophilic surface: 138.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00919281
CHEMDIV-ZINC03906775