MMsINC Database Search


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MMsINC code: MMs00826934

Type: Ionized
Formula: C₁₇H₁₅N₄O₂-

SMILES:

O=C([O-])c1ccc(N\N=C(\C)/c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C17H16N4O2/c1-11(16-18-14-5-3-4-6-15(14)21(16)2)19-20-13-9-7-12(8-10-13)17(22)23/h3-10,20H,1-2H3,(H,22,23)/p-1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3782 kcal/mol

Physical Properties
Molecular Weight: 307.333 g/mol	logS: -3.68845	SlogP: 2.1321	Reactive groups: 0

Topological Properties
Globularity: 0.00495836	Sterimol/B1: 1.969	Sterimol/B2: 2.38773	Sterimol/B3: 2.38936
Sterimol/B4: 7.71105	Sterimol/L: 18.2914

Surface and Volume Properties
Accessible surface: 543.12	Positive charged surface: 298.046	Negative charged surface: 245.074	Volume: 293.375
Hydrophobic surface: 418.684	Hydrophilic surface: 124.436

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:

MMs00826933
CHEMBRIDGE-ZINC05015352