MMsINC Database Search


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MMsINC code: MMs00180196

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O1CCCC1Cn1c(cnc1N)-c1ccccc1

InChI:

InChI=1/C14H17N3O/c15-14-16-9-13(11-5-2-1-3-6-11)17(14)10-12-7-4-8-18-12/h1-3,5-6,9,12H,4,7-8,10H2,(H2,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1199 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.29593	SlogP: 2.5777	Reactive groups: 0

Topological Properties
Globularity: 0.198569	Sterimol/B1: 3.23286	Sterimol/B2: 3.71871	Sterimol/B3: 4.21791
Sterimol/B4: 6.71077	Sterimol/L: 11.3189

Surface and Volume Properties
Accessible surface: 460.423	Positive charged surface: 335.319	Negative charged surface: 125.104	Volume: 247
Hydrophobic surface: 367.924	Hydrophilic surface: 92.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.