MMsINC Database Search


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MMsINC code: MMs00179660

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n12nc(cc1-c1c(NC2c2cccnc2)c(ccc1)C)C

InChI:

InChI=1/C17H16N4/c1-11-5-3-7-14-15-9-12(2)20-21(15)17(19-16(11)14)13-6-4-8-18-10-13/h3-10,17,19H,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.581 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -2.91976	SlogP: 3.62984	Reactive groups: 0

Topological Properties
Globularity: 0.218282	Sterimol/B1: 2.59804	Sterimol/B2: 4.55142	Sterimol/B3: 5.16045
Sterimol/B4: 7.03011	Sterimol/L: 12.793

Surface and Volume Properties
Accessible surface: 495.363	Positive charged surface: 315.414	Negative charged surface: 179.949	Volume: 274.125
Hydrophobic surface: 439.51	Hydrophilic surface: 55.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.