MMsINC Database Search


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MMsINC code: MMs00434361

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c2c(cccc2C)c(cc1N\N=C\c1cccnc1)C

InChI:

InChI=1/C17H16N4/c1-12-5-3-7-15-13(2)9-16(20-17(12)15)21-19-11-14-6-4-8-18-10-14/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)=89.2055 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.28296	SlogP: 3.69264	Reactive groups: 0

Topological Properties
Globularity: 0.00550081	Sterimol/B1: 2.41447	Sterimol/B2: 2.51013	Sterimol/B3: 2.5126
Sterimol/B4: 7.85028	Sterimol/L: 16.0077

Surface and Volume Properties
Accessible surface: 535.379	Positive charged surface: 351.827	Negative charged surface: 178.242	Volume: 282.5
Hydrophobic surface: 452.031	Hydrophilic surface: 83.348

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.