MMsINC Database Search


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MMsINC code: MMs03430757

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

OCc1[nH]c2cc(ccc2n1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N4O/c20-8-14-16-12-6-5-9(7-13(12)17-14)15-18-10-3-1-2-4-11(10)19-15/h1-7,20H,8H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7945 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -4.51278	SlogP: 2.8649	Reactive groups: 0

Topological Properties
Globularity: 0.00277204	Sterimol/B1: 2.37344	Sterimol/B2: 2.37666	Sterimol/B3: 4.26714
Sterimol/B4: 4.86018	Sterimol/L: 16.7517

Surface and Volume Properties
Accessible surface: 498.401	Positive charged surface: 304.381	Negative charged surface: 194.02	Volume: 249.25
Hydrophobic surface: 357.005	Hydrophilic surface: 141.396

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.