MMsINC Database Search


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MMsINC code: MMs03532886

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\c1ccncc1

InChI:

InChI=1/C14H11N3O/c18-14-12(9-16-10-5-7-15-8-6-10)11-3-1-2-4-13(11)17-14/h1-9,17-18H/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4073 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -2.29069	SlogP: 3.0191	Reactive groups: 0

Topological Properties
Globularity: 0.027022	Sterimol/B1: 2.34898	Sterimol/B2: 2.51098	Sterimol/B3: 3.25176
Sterimol/B4: 6.50368	Sterimol/L: 14.5907

Surface and Volume Properties
Accessible surface: 464.329	Positive charged surface: 287.082	Negative charged surface: 171.404	Volume: 227.375
Hydrophobic surface: 364.662	Hydrophilic surface: 99.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.