MMsINC Database Search


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MMsINC code: MMs02354093

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(nc(nc1Cc1ccccc1)N)Cc1ccccc1

InChI:

InChI=1/C17H16N4/c18-17-20-15(11-13-7-3-1-4-8-13)19-16(21-17)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8587 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.04232	SlogP: 2.63534	Reactive groups: 0

Topological Properties
Globularity: 0.0854699	Sterimol/B1: 3.12041	Sterimol/B2: 3.30434	Sterimol/B3: 4.70501
Sterimol/B4: 6.78604	Sterimol/L: 15.5356

Surface and Volume Properties
Accessible surface: 545.675	Positive charged surface: 352.13	Negative charged surface: 193.545	Volume: 282.75
Hydrophobic surface: 440.229	Hydrophilic surface: 105.446

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.