MMsINC Database Search


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MMsINC code: MMs00338821

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n12nc(cc1-c1cc(ccc1NC2c1cccnc1)C)C

InChI:

InChI=1/C17H16N4/c1-11-5-6-15-14(8-11)16-9-12(2)20-21(16)17(19-15)13-4-3-7-18-10-13/h3-10,17,19H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1664 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.23321	SlogP: 3.62984	Reactive groups: 0

Topological Properties
Globularity: 0.173933	Sterimol/B1: 3.05905	Sterimol/B2: 4.92637	Sterimol/B3: 5.10045
Sterimol/B4: 6.5758	Sterimol/L: 13.3014

Surface and Volume Properties
Accessible surface: 509.813	Positive charged surface: 330.671	Negative charged surface: 179.142	Volume: 272.5
Hydrophobic surface: 449.172	Hydrophilic surface: 60.641

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.