MMsINC Database Search


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MMsINC code: MMs00595138

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O(CC(=O)NCc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C11H13N3O2/c1-16-7-11(15)12-6-10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3106 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.92517	SlogP: 1.0919	Reactive groups: 0

Topological Properties
Globularity: 0.0591985	Sterimol/B1: 2.52537	Sterimol/B2: 3.28718	Sterimol/B3: 3.99762
Sterimol/B4: 4.37423	Sterimol/L: 16.0611

Surface and Volume Properties
Accessible surface: 461.629	Positive charged surface: 323.673	Negative charged surface: 137.957	Volume: 209.625
Hydrophobic surface: 345.017	Hydrophilic surface: 116.612

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.