MMsINC Database Search


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MMsINC code: MMs01797740

Type: Ionized
Formula: C₁₆H₁₂N₃O₃-

SMILES:

O=C1N(C(=Nc2c1cc(N)cc2)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H13N3O3/c1-9-18-14-6-5-11(17)8-13(14)15(20)19(9)12-4-2-3-10(7-12)16(21)22/h2-8H,17H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6548 kcal/mol

Physical Properties
Molecular Weight: 294.29 g/mol	logS: -3.86741	SlogP: 1.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0571633	Sterimol/B1: 2.12337	Sterimol/B2: 2.28607	Sterimol/B3: 4.81293
Sterimol/B4: 6.77661	Sterimol/L: 15.7552

Surface and Volume Properties
Accessible surface: 501.493	Positive charged surface: 270.456	Negative charged surface: 231.037	Volume: 267.5
Hydrophobic surface: 305.772	Hydrophilic surface: 195.721

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

search links for this molecule:

Parent related molecule:

MMs01797739
IBS-ZINC02161421