MMsINC Database Search


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MMsINC code: MMs00371262

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(C\C(=N\O)\C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C13H14N2O2/c1-9(15-17)8-13(16)12-7-6-10-4-2-3-5-11(10)14-12/h2-7,13,16-17H,8H2,1H3/b15-9-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5391 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -1.93321	SlogP: 2.6039	Reactive groups: 0

Topological Properties
Globularity: 0.0959521	Sterimol/B1: 2.97296	Sterimol/B2: 2.97335	Sterimol/B3: 4.56532
Sterimol/B4: 5.37193	Sterimol/L: 13.9988

Surface and Volume Properties
Accessible surface: 456.135	Positive charged surface: 267.434	Negative charged surface: 183.761	Volume: 223.125
Hydrophobic surface: 335.191	Hydrophilic surface: 120.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.