MMsINC Database Search


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MMsINC code: MMs02642712

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1c2n(cc1CNc1ccccc1)C=CC=C2

InChI:

InChI=1/C14H13N3/c1-2-6-12(7-3-1)15-10-13-11-17-9-5-4-8-14(17)16-13/h1-9,11,15H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4204 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.333	SlogP: 3.2591	Reactive groups: 0

Topological Properties
Globularity: 0.0602133	Sterimol/B1: 3.37889	Sterimol/B2: 3.44639	Sterimol/B3: 3.44896
Sterimol/B4: 3.64341	Sterimol/L: 15.7373

Surface and Volume Properties
Accessible surface: 465.331	Positive charged surface: 264.342	Negative charged surface: 200.989	Volume: 226.875
Hydrophobic surface: 413.192	Hydrophilic surface: 52.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.