MMsINC Database Search


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MMsINC code: MMs02521517

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1cc(-n2c3c(nc2)cccc3N)ccc1

InChI:

InChI=1/C14H13N3O/c1-18-11-5-2-4-10(8-11)17-9-16-13-7-3-6-12(15)14(13)17/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8407 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.29371	SlogP: 2.6163	Reactive groups: 0

Topological Properties
Globularity: 0.0674102	Sterimol/B1: 2.20312	Sterimol/B2: 2.87268	Sterimol/B3: 3.87875
Sterimol/B4: 6.06406	Sterimol/L: 13.2976

Surface and Volume Properties
Accessible surface: 448.802	Positive charged surface: 300.167	Negative charged surface: 148.635	Volume: 232.5
Hydrophobic surface: 374.638	Hydrophilic surface: 74.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.