MMsINC Database Search


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MMsINC code: MMs01001676

Type: Ionized
Formula: C₁₅H₁₈N₃O+

SMILES:

O=C1NN=C(c2c1cccc2)CC=1C[NH+](CCC=1)C

InChI:

InChI=1/C15H17N3O/c1-18-8-4-5-11(10-18)9-14-12-6-2-3-7-13(12)15(19)17-16-14/h2-3,5-7H,4,8-10H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2092 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -2.49304	SlogP: 0.369	Reactive groups: 0

Topological Properties
Globularity: 0.0993262	Sterimol/B1: 2.31353	Sterimol/B2: 3.34824	Sterimol/B3: 5.15185
Sterimol/B4: 5.30321	Sterimol/L: 14.3596

Surface and Volume Properties
Accessible surface: 491.095	Positive charged surface: 359.939	Negative charged surface: 131.156	Volume: 257.875
Hydrophobic surface: 345.719	Hydrophilic surface: 145.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01001675
CHEMDIV-ZINC06723767