MMsINC Database Search


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MMsINC code: MMs01669074

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C(NC(C(=O)NCCC)C)c1ccc(cc1)C#N

InChI:

InChI=1/C14H17N3O2/c1-3-8-16-13(18)10(2)17-14(19)12-6-4-11(9-15)5-7-12/h4-7,10H,3,8H2,1-2H3,(H,16,18)(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.952 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.9107	SlogP: 1.20278	Reactive groups: 0

Topological Properties
Globularity: 0.0310895	Sterimol/B1: 2.53412	Sterimol/B2: 2.89474	Sterimol/B3: 3.87922
Sterimol/B4: 5.27984	Sterimol/L: 18.8056

Surface and Volume Properties
Accessible surface: 530.608	Positive charged surface: 323.853	Negative charged surface: 206.754	Volume: 263
Hydrophobic surface: 335.833	Hydrophilic surface: 194.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.