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MMsINC code: MMs02818205

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1c2c(cc(C=3CCCCC=3)c1N)cncc2

InChI:

InChI=1/C14H15N3/c15-14-12(10-4-2-1-3-5-10)8-11-9-16-7-6-13(11)17-14/h4,6-9H,1-3,5H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5667 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -2.80641	SlogP: 3.1694	Reactive groups: 0

Topological Properties
Globularity: 0.0879801	Sterimol/B1: 3.60829	Sterimol/B2: 3.6609	Sterimol/B3: 3.92352
Sterimol/B4: 5.06803	Sterimol/L: 14.2678

Surface and Volume Properties
Accessible surface: 441.446	Positive charged surface: 330.037	Negative charged surface: 105.873	Volume: 228.625
Hydrophobic surface: 340.973	Hydrophilic surface: 100.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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.