MMsINC Database Search


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MMsINC code: MMs02370083

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(ncc1C)N

InChI:

InChI=1/C12H13N3O/c1-8-7-14-12(13)15-11(8)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1446 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -3.21639	SlogP: 2.04282	Reactive groups: 0

Topological Properties
Globularity: 0.0454505	Sterimol/B1: 2.08574	Sterimol/B2: 2.24484	Sterimol/B3: 3.50204
Sterimol/B4: 7.04161	Sterimol/L: 13.6817

Surface and Volume Properties
Accessible surface: 434.498	Positive charged surface: 314.29	Negative charged surface: 117.413	Volume: 212.75
Hydrophobic surface: 314.242	Hydrophilic surface: 120.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.