MMsINC Database Search


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MMsINC code: MMs00110425

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)N)cc1

InChI:

InChI=1/C12H15N3O2/c1-17-9-2-3-11-10(6-9)8(7-15-11)4-5-14-12(13)16/h2-3,6-7,15H,4-5H2,1H3,(H3,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.61935 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -1.87997	SlogP: 1.38727	Reactive groups: 0

Topological Properties
Globularity: 0.0488527	Sterimol/B1: 2.53846	Sterimol/B2: 3.09826	Sterimol/B3: 3.65887
Sterimol/B4: 7.50449	Sterimol/L: 14.1335

Surface and Volume Properties
Accessible surface: 474.219	Positive charged surface: 333.297	Negative charged surface: 135.363	Volume: 222.75
Hydrophobic surface: 280.12	Hydrophilic surface: 194.099

Pharmacophoric Properties
Hydrogen bond donors: 3	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.