MMsINC Database Search


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MMsINC code: MMs02795853

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

OC(=O)c1c2c(ncnc2NCc2ncccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9948 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -2.87422	SlogP: 2.6015	Reactive groups: 0

Topological Properties
Globularity: 0.0642214	Sterimol/B1: 2.40437	Sterimol/B2: 4.59078	Sterimol/B3: 4.68006
Sterimol/B4: 5.3725	Sterimol/L: 14.4578

Surface and Volume Properties
Accessible surface: 481.397	Positive charged surface: 301.232	Negative charged surface: 174.387	Volume: 254.25
Hydrophobic surface: 333.167	Hydrophilic surface: 148.23

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02795854
PUBCHEM-ZINC01292942