MMsINC Database Search


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MMsINC code: MMs00328672

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCC)-c1ccccc1

InChI:

InChI=1/C13H15N3O2/c1-2-14-11(17)8-9-12-15-13(16-18-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7869 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.60046	SlogP: 1.80527	Reactive groups: 0

Topological Properties
Globularity: 0.0379984	Sterimol/B1: 2.41568	Sterimol/B2: 3.15603	Sterimol/B3: 4.24822
Sterimol/B4: 4.9162	Sterimol/L: 17.7421

Surface and Volume Properties
Accessible surface: 503.536	Positive charged surface: 318.661	Negative charged surface: 184.875	Volume: 238.875
Hydrophobic surface: 385.209	Hydrophilic surface: 118.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.