MMsINC Database Search


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MMsINC code: MMs03033881

Type: Neutral
Formula: C₁₅H₁₁N₅

SMILES:

n1c2c(nc3n(ncc13)-c1cc(N)ccc1)cccc2

InChI:

InChI=1/C15H11N5/c16-10-4-3-5-11(8-10)20-15-14(9-17-20)18-12-6-1-2-7-13(12)19-15/h1-9H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.695 kcal/mol

Physical Properties
Molecular Weight: 261.288 g/mol	logS: -3.61141	SlogP: 2.5509	Reactive groups: 0

Topological Properties
Globularity: 0.0254241	Sterimol/B1: 2.50809	Sterimol/B2: 3.21499	Sterimol/B3: 3.77786
Sterimol/B4: 6.1307	Sterimol/L: 15.2223

Surface and Volume Properties
Accessible surface: 478.122	Positive charged surface: 292.288	Negative charged surface: 185.834	Volume: 244.75
Hydrophobic surface: 361.726	Hydrophilic surface: 116.396

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