MMsINC Database Search


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MMsINC code: MMs02481249

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

Oc1ccccc1C(=O)\N=C\1/N(N(C=C/1)C)CC

InChI:

InChI=1/C13H15N3O2/c1-3-16-12(8-9-15(16)2)14-13(18)10-6-4-5-7-11(10)17/h4-9,17H,3H2,1-2H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1648 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.06664	SlogP: 1.6269	Reactive groups: 0

Topological Properties
Globularity: 0.0267833	Sterimol/B1: 2.10743	Sterimol/B2: 2.55209	Sterimol/B3: 3.58393
Sterimol/B4: 6.76414	Sterimol/L: 14.3507

Surface and Volume Properties
Accessible surface: 472.241	Positive charged surface: 313.813	Negative charged surface: 158.428	Volume: 240.375
Hydrophobic surface: 366.672	Hydrophilic surface: 105.569

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.