MMsINC Database Search


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MMsINC code: MMs00362696

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c2c(cccc2)c(cc1N\N=C/c1cccnc1)C

InChI:

InChI=1/C16H14N4/c1-12-9-16(19-15-7-3-2-6-14(12)15)20-18-11-13-5-4-8-17-10-13/h2-11H,1H3,(H,19,20)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.111 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.12249	SlogP: 3.38422	Reactive groups: 0

Topological Properties
Globularity: 0.0228081	Sterimol/B1: 2.19364	Sterimol/B2: 2.52165	Sterimol/B3: 3.34782
Sterimol/B4: 7.36366	Sterimol/L: 15.5329

Surface and Volume Properties
Accessible surface: 498.1	Positive charged surface: 320.174	Negative charged surface: 172.958	Volume: 259.75
Hydrophobic surface: 413.328	Hydrophilic surface: 84.772

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.