MMsINC Database Search


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MMsINC code: MMs02090358

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

OCC(NC(=O)Nc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C13H17N3O2/c1-2-9(8-17)15-13(18)16-12-7-14-11-6-4-3-5-10(11)12/h3-7,9,14,17H,2,8H2,1H3,(H2,15,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0286 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.04453	SlogP: 2.0603	Reactive groups: 0

Topological Properties
Globularity: 0.0467651	Sterimol/B1: 2.21335	Sterimol/B2: 2.37854	Sterimol/B3: 4.28038
Sterimol/B4: 5.9283	Sterimol/L: 14.9103

Surface and Volume Properties
Accessible surface: 482.121	Positive charged surface: 328.24	Negative charged surface: 148.228	Volume: 242.125
Hydrophobic surface: 325.671	Hydrophilic surface: 156.45

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.