MMsINC Database Search


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MMsINC code: MMs02609980

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O(C)c1nc(cc(n1)Nc1ccccc1)C

InChI:

InChI=1/C12H13N3O/c1-9-8-11(15-12(13-9)16-2)14-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1006 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -3.18483	SlogP: 2.53722	Reactive groups: 0

Topological Properties
Globularity: 0.0369107	Sterimol/B1: 2.40662	Sterimol/B2: 2.61094	Sterimol/B3: 2.90592
Sterimol/B4: 7.28595	Sterimol/L: 13.011

Surface and Volume Properties
Accessible surface: 452.508	Positive charged surface: 309.282	Negative charged surface: 143.226	Volume: 215.25
Hydrophobic surface: 396.949	Hydrophilic surface: 55.559

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.