MMsINC Database Search


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MMsINC code: MMs02410250

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c2c(cc(N=Nc3ccc(NC)cc3)cc2)ccc1

InChI:

InChI=1/C16H14N4/c1-17-13-4-6-14(7-5-13)19-20-15-8-9-16-12(11-15)3-2-10-18-16/h2-11,17H,1H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6683 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.66268	SlogP: 4.6919	Reactive groups: 0

Topological Properties
Globularity: 0.00221483	Sterimol/B1: 2.3745	Sterimol/B2: 2.37549	Sterimol/B3: 2.82723
Sterimol/B4: 5.65841	Sterimol/L: 18.1636

Surface and Volume Properties
Accessible surface: 530.898	Positive charged surface: 337.148	Negative charged surface: 187.211	Volume: 261.375
Hydrophobic surface: 484.491	Hydrophilic surface: 46.407

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.