MMsINC Database Search


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MMsINC code: MMs02796045

Type: Ionized
Formula: C₁₅H₁₁N₄O₂-

SMILES:

O=C([O-])c1cc2ncnc(NCc3cccnc3)c2cc1

InChI:

InChI=1/C15H12N4O2/c20-15(21)11-3-4-12-13(6-11)18-9-19-14(12)17-8-10-2-1-5-16-7-10/h1-7,9H,8H2,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8657 kcal/mol

Physical Properties
Molecular Weight: 279.279 g/mol	logS: -2.98175	SlogP: 1.2668	Reactive groups: 0

Topological Properties
Globularity: 0.0346272	Sterimol/B1: 2.21466	Sterimol/B2: 3.25127	Sterimol/B3: 3.83998
Sterimol/B4: 7.193	Sterimol/L: 15.8775

Surface and Volume Properties
Accessible surface: 498.234	Positive charged surface: 303.385	Negative charged surface: 189.706	Volume: 256.5
Hydrophobic surface: 307.105	Hydrophilic surface: 191.129

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

MMs02796044
PUBCHEM-ZINC01293157