MMsINC Database Search


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MMsINC code: MMs02069040

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1cnc2n(nnc2c1NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H16N6/c1-24-18-16(22-23-24)17(19-12-20-18)21-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6576 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -4.36155	SlogP: 3.4145	Reactive groups: 0

Topological Properties
Globularity: 0.161913	Sterimol/B1: 4.13191	Sterimol/B2: 4.26158	Sterimol/B3: 4.51736
Sterimol/B4: 6.90648	Sterimol/L: 14.7641

Surface and Volume Properties
Accessible surface: 571.866	Positive charged surface: 354.733	Negative charged surface: 217.133	Volume: 307.125
Hydrophobic surface: 457.346	Hydrophilic surface: 114.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.