MMsINC Database Search


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MMsINC code: MMs02679808

Type: Neutral
Formula: C₁₇H₁₃N₇

SMILES:

[nH]1c2cc(ccc2nc1C)-c1nn(nn1)Cc1ccc(cc1)C#N

InChI:

InChI=1/C17H13N7/c1-11-19-15-7-6-14(8-16(15)20-11)17-21-23-24(22-17)10-13-4-2-12(9-18)3-5-13/h2-8H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4237 kcal/mol

Physical Properties
Molecular Weight: 315.34 g/mol	logS: -4.44595	SlogP: 2.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0711749	Sterimol/B1: 3.24916	Sterimol/B2: 4.31262	Sterimol/B3: 4.59919
Sterimol/B4: 4.84095	Sterimol/L: 18.4509

Surface and Volume Properties
Accessible surface: 589.245	Positive charged surface: 323.992	Negative charged surface: 265.252	Volume: 293.625
Hydrophobic surface: 392.314	Hydrophilic surface: 196.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.