MMsINC Database Search


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MMsINC code: MMs00831682

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

OC1c2c(nc3c(cccc3)c2N)CCC1

InChI:

InChI=1/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8754 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.20565	SlogP: 2.28217	Reactive groups: 0

Topological Properties
Globularity: 0.0445027	Sterimol/B1: 2.93546	Sterimol/B2: 3.10692	Sterimol/B3: 4.02728
Sterimol/B4: 4.65412	Sterimol/L: 12.1052

Surface and Volume Properties
Accessible surface: 410.51	Positive charged surface: 269.288	Negative charged surface: 135.686	Volume: 208.375
Hydrophobic surface: 313.836	Hydrophilic surface: 96.674

Pharmacophoric Properties
Hydrogen bond donors: 2	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.