MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02200420

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(CCCC)c1ccc(cc1)\C=N\NC(=O)CC#N

InChI:

InChI=1/C14H17N3O2/c1-2-3-10-19-13-6-4-12(5-7-13)11-16-17-14(18)8-9-15/h4-7,11H,2-3,8,10H2,1H3,(H,17,18)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2602 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.12412	SlogP: 2.22928	Reactive groups: 0

Topological Properties
Globularity: 0.00923623	Sterimol/B1: 2.37479	Sterimol/B2: 2.37624	Sterimol/B3: 4.1565
Sterimol/B4: 6.0328	Sterimol/L: 19.0427

Surface and Volume Properties
Accessible surface: 554.657	Positive charged surface: 366.29	Negative charged surface: 188.367	Volume: 263.125
Hydrophobic surface: 361.162	Hydrophilic surface: 193.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02200421
NANOSIN-ZINC01950440