MMsINC Database Search


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MMsINC code: MMs00593307

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C1N(CCC1)CCNC(=O)Nc1ccccc1

InChI:

InChI=1/C13H17N3O2/c17-12-7-4-9-16(12)10-8-14-13(18)15-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3088 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.7273	SlogP: 1.4305	Reactive groups: 0

Topological Properties
Globularity: 0.042537	Sterimol/B1: 3.01896	Sterimol/B2: 3.29417	Sterimol/B3: 4.25368
Sterimol/B4: 4.5635	Sterimol/L: 16.3372

Surface and Volume Properties
Accessible surface: 499.26	Positive charged surface: 342.246	Negative charged surface: 157.014	Volume: 244.75
Hydrophobic surface: 392.37	Hydrophilic surface: 106.89

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