MMsINC Database Search


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MMsINC code: MMs01345684

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

OC(CNc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C10H13N3O/c1-7(14)6-11-10-12-8-4-2-3-5-9(8)13-10/h2-5,7,14H,6H2,1H3,(H2,11,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7126 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -2.32745	SlogP: 1.3556	Reactive groups: 0

Topological Properties
Globularity: 0.020423	Sterimol/B1: 2.36562	Sterimol/B2: 2.97935	Sterimol/B3: 3.15505
Sterimol/B4: 4.66287	Sterimol/L: 14.2755

Surface and Volume Properties
Accessible surface: 417.056	Positive charged surface: 274.6	Negative charged surface: 142.456	Volume: 188.875
Hydrophobic surface: 272.844	Hydrophilic surface: 144.212

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.