MMsINC Database Search


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MMsINC code: MMs02129650

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

[nH]1cc(c2c1cccc2)-c1nnnn1-c1ccc(cc1)C

InChI:

InChI=1/C16H13N5/c1-11-6-8-12(9-7-11)21-16(18-19-20-21)14-10-17-15-5-3-2-4-13(14)15/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2374 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -4.50281	SlogP: 3.11902	Reactive groups: 0

Topological Properties
Globularity: 0.0805695	Sterimol/B1: 2.47393	Sterimol/B2: 2.66252	Sterimol/B3: 4.09223
Sterimol/B4: 7.67866	Sterimol/L: 14.139

Surface and Volume Properties
Accessible surface: 493.31	Positive charged surface: 241.682	Negative charged surface: 215.284	Volume: 264.625
Hydrophobic surface: 413.666	Hydrophilic surface: 79.644

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.