MMsINC Database Search


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MMsINC code: MMs03884537

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1cc(N)ccc1Nc1ccc(cc1)CC

InChI:

InChI=1/C13H15N3/c1-2-10-3-6-12(7-4-10)16-13-8-5-11(14)9-15-13/h3-9H,2,14H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8765 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -2.76834	SlogP: 2.96977	Reactive groups: 0

Topological Properties
Globularity: 0.034666	Sterimol/B1: 2.394	Sterimol/B2: 3.18843	Sterimol/B3: 3.59329
Sterimol/B4: 4.70265	Sterimol/L: 15.1592

Surface and Volume Properties
Accessible surface: 451.288	Positive charged surface: 313.304	Negative charged surface: 137.984	Volume: 223.25
Hydrophobic surface: 336.735	Hydrophilic surface: 114.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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.