MMsINC Database Search


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MMsINC code: MMs02188211

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O(CCC)c1cc2nc([nH]c2cc1)NC(OC)=O

InChI:

InChI=1/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.06084 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -3.26459	SlogP: 2.53	Reactive groups: 0

Topological Properties
Globularity: 0.00888382	Sterimol/B1: 2.37576	Sterimol/B2: 2.37636	Sterimol/B3: 3.24812
Sterimol/B4: 4.55202	Sterimol/L: 18.7796

Surface and Volume Properties
Accessible surface: 503.589	Positive charged surface: 359.134	Negative charged surface: 144.455	Volume: 232.375
Hydrophobic surface: 347.123	Hydrophilic surface: 156.466

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