MMsINC Database Search


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MMsINC code: MMs02361991

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1NC(=O)NC=C1NCCCc1ccccc1

InChI:

InChI=1/C13H15N3O2/c17-12-11(9-15-13(18)16-12)14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,7-8H2,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.011 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.27668	SlogP: 0.88957	Reactive groups: 0

Topological Properties
Globularity: 0.0553938	Sterimol/B1: 3.40059	Sterimol/B2: 3.61693	Sterimol/B3: 3.62213
Sterimol/B4: 4.13926	Sterimol/L: 16.8459

Surface and Volume Properties
Accessible surface: 481.748	Positive charged surface: 296.78	Negative charged surface: 184.968	Volume: 234.875
Hydrophobic surface: 316.311	Hydrophilic surface: 165.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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.