MMsINC Database Search


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MMsINC code: MMs02082008

Type: Neutral
Formula: C₁₅H₁₅N₇

SMILES:

[nH]1c2c(cc(cc2)CNc2ncnc3n(nnc23)C)cc1C

InChI:

InChI=1/C15H15N7/c1-9-5-11-6-10(3-4-12(11)19-9)7-16-14-13-15(18-8-17-14)22(2)21-20-13/h3-6,8,19H,7H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4362 kcal/mol

Physical Properties
Molecular Weight: 293.334 g/mol	logS: -3.19694	SlogP: 2.78572	Reactive groups: 0

Topological Properties
Globularity: 0.0572374	Sterimol/B1: 2.61407	Sterimol/B2: 3.06785	Sterimol/B3: 4.50319
Sterimol/B4: 5.5241	Sterimol/L: 17.7538

Surface and Volume Properties
Accessible surface: 559.427	Positive charged surface: 375.1	Negative charged surface: 178.763	Volume: 276.875
Hydrophobic surface: 390.609	Hydrophilic surface: 168.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.