MMsINC Database Search


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MMsINC code: MMs03218469

Type: Neutral
Formula: C₁₈H₁₀N₄

SMILES:

n1c2c3c(c4ncccc4c2nc2c1cccc2)cncc3

InChI:

InChI=1/C18H10N4/c1-2-6-15-14(5-1)21-17-11-7-9-19-10-13(11)16-12(18(17)22-15)4-3-8-20-16/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.785 kcal/mol

Physical Properties
Molecular Weight: 282.306 g/mol	logS: -3.70784	SlogP: 3.8794	Reactive groups: 0

Topological Properties
Globularity: 7.10022e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09959	Sterimol/B3: 4.85267
Sterimol/B4: 7.19643	Sterimol/L: 13.5183

Surface and Volume Properties
Accessible surface: 478.917	Positive charged surface: 304.037	Negative charged surface: 158.273	Volume: 264.5
Hydrophobic surface: 413.826	Hydrophilic surface: 65.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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.