MMsINC Database Search


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MMsINC code: MMs00434390

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c2c(cc(cc2)C)c(N\N=C\c2cccnc2)cc1C

InChI:

InChI=1/C17H16N4/c1-12-5-6-16-15(8-12)17(9-13(2)20-16)21-19-11-14-4-3-7-18-10-14/h3-11H,1-2H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7253 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.12462	SlogP: 3.69264	Reactive groups: 0

Topological Properties
Globularity: 0.00561632	Sterimol/B1: 2.08832	Sterimol/B2: 2.10344	Sterimol/B3: 2.51216
Sterimol/B4: 9.25814	Sterimol/L: 16.396

Surface and Volume Properties
Accessible surface: 542.34	Positive charged surface: 354.334	Negative charged surface: 182.695	Volume: 278.5
Hydrophobic surface: 475.343	Hydrophilic surface: 66.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.