MMsINC Database Search


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MMsINC code: MMs03107831

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1cncc(-c2cccnc2)c1NCc1cc(ccc1)C

InChI:

InChI=1/C17H16N4/c1-13-4-2-5-14(8-13)9-20-17-16(11-19-12-21-17)15-6-3-7-18-10-15/h2-8,10-12H,9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9385 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.80552	SlogP: 3.72552	Reactive groups: 0

Topological Properties
Globularity: 0.149649	Sterimol/B1: 2.28821	Sterimol/B2: 5.22517	Sterimol/B3: 6.03439
Sterimol/B4: 6.64519	Sterimol/L: 13.2356

Surface and Volume Properties
Accessible surface: 533.813	Positive charged surface: 368.834	Negative charged surface: 161.103	Volume: 277.375
Hydrophobic surface: 445.592	Hydrophilic surface: 88.221

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.