MMsINC Database Search


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MMsINC code: MMs02239755

Type: Neutral
Formula: C₂₅H₁₆N₆

SMILES:

n12nc3nnc(c(c3c1N=NC=C2c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H16N6/c1-4-10-17(11-5-1)20-16-26-29-25-22-21(18-12-6-2-7-13-18)23(19-14-8-3-9-15-19)27-28-24(22)30-31(20)25/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.49 kcal/mol

Physical Properties
Molecular Weight: 400.445 g/mol	logS: -8.51741	SlogP: 5.92159	Reactive groups: 0

Topological Properties
Globularity: 0.0474586	Sterimol/B1: 3.22668	Sterimol/B2: 3.92377	Sterimol/B3: 3.98233
Sterimol/B4: 6.79151	Sterimol/L: 18.5011

Surface and Volume Properties
Accessible surface: 644.066	Positive charged surface: 335.597	Negative charged surface: 300.982	Volume: 380.125
Hydrophobic surface: 572.382	Hydrophilic surface: 71.684

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.