MMsINC Database Search


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MMsINC code: MMs03323856

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccc(cc1N)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6767 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -4.2615	SlogP: 2.8207	Reactive groups: 0

Topological Properties
Globularity: 0.00347293	Sterimol/B1: 2.37343	Sterimol/B2: 2.37696	Sterimol/B3: 2.91198
Sterimol/B4: 5.77429	Sterimol/L: 15.7507

Surface and Volume Properties
Accessible surface: 470.867	Positive charged surface: 316.769	Negative charged surface: 154.098	Volume: 233.625
Hydrophobic surface: 372.155	Hydrophilic surface: 98.712

Pharmacophoric Properties
Hydrogen bond donors: 3	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.