MMsINC Database Search


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MMsINC code: MMs01535623

Type: Ionized
Formula: C₁₇H₁₆N₃O₂-

SMILES:

O=C([O-])c1cc(nc2n(ncc12)Cc1ccc(cc1)CC)C

InChI:

InChI=1/C17H17N3O2/c1-3-12-4-6-13(7-5-12)10-20-16-15(9-18-20)14(17(21)22)8-11(2)19-16/h4-9H,3,10H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4351 kcal/mol

Physical Properties
Molecular Weight: 294.334 g/mol	logS: -4.84081	SlogP: 1.98029	Reactive groups: 0

Topological Properties
Globularity: 0.0883408	Sterimol/B1: 3.35491	Sterimol/B2: 4.44216	Sterimol/B3: 4.52444
Sterimol/B4: 5.37053	Sterimol/L: 16.2769

Surface and Volume Properties
Accessible surface: 536.266	Positive charged surface: 333.519	Negative charged surface: 197.85	Volume: 287
Hydrophobic surface: 406.636	Hydrophilic surface: 129.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01535622
ENAMINE-ZINC04218631