MMsINC Database Search


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MMsINC code: MMs03075695

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

OC1Cc2c(nc3c(cccc3)c2N)CC1

InChI:

InChI=1/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-4,8,16H,5-7H2,(H2,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6061 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.06535	SlogP: 1.66654	Reactive groups: 0

Topological Properties
Globularity: 0.0316165	Sterimol/B1: 2.90302	Sterimol/B2: 2.99864	Sterimol/B3: 4.11779
Sterimol/B4: 4.62465	Sterimol/L: 13.0204

Surface and Volume Properties
Accessible surface: 412.813	Positive charged surface: 270.777	Negative charged surface: 136.5	Volume: 210.375
Hydrophobic surface: 302.642	Hydrophilic surface: 110.171

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.