MMsINC Database Search


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MMsINC code: MMs00081401

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

OC(=O)C(N)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H13N3O2/c12-7(11(15)16)5-6-10-13-8-3-1-2-4-9(8)14-10/h1-4,7H,5-6,12H2,(H,13,14)(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.849 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.5604	SlogP: 0.90737	Reactive groups: 0

Topological Properties
Globularity: 0.0880199	Sterimol/B1: 3.46259	Sterimol/B2: 3.55592	Sterimol/B3: 3.95414
Sterimol/B4: 4.1277	Sterimol/L: 13.8789

Surface and Volume Properties
Accessible surface: 441.853	Positive charged surface: 276.64	Negative charged surface: 165.213	Volume: 206.125
Hydrophobic surface: 253.735	Hydrophilic surface: 188.118

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.