MMsINC Database Search


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MMsINC code: MMs02821557

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1cc2ncn(c2cc1)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5933 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.26982	SlogP: 2.94037	Reactive groups: 0

Topological Properties
Globularity: 0.0265127	Sterimol/B1: 2.6429	Sterimol/B2: 2.89534	Sterimol/B3: 4.00202
Sterimol/B4: 5.09988	Sterimol/L: 14.5348

Surface and Volume Properties
Accessible surface: 446.805	Positive charged surface: 298.637	Negative charged surface: 148.168	Volume: 226.75
Hydrophobic surface: 402.589	Hydrophilic surface: 44.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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.