MMsINC Database Search


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MMsINC code: MMs02696754

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c2c(nc1Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C14H13N3/c1-10-5-4-6-11(9-10)15-14-16-12-7-2-3-8-13(12)17-14/h2-9H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7985 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -4.50056	SlogP: 3.61492	Reactive groups: 0

Topological Properties
Globularity: 0.0229055	Sterimol/B1: 2.04647	Sterimol/B2: 2.25914	Sterimol/B3: 3.09941
Sterimol/B4: 6.73074	Sterimol/L: 13.9781

Surface and Volume Properties
Accessible surface: 452.468	Positive charged surface: 276.402	Negative charged surface: 176.066	Volume: 225.5
Hydrophobic surface: 382.955	Hydrophilic surface: 69.513

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.