MMsINC Database Search


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MMsINC code: MMs00875409

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5965 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.74717	SlogP: 1.72359	Reactive groups: 0

Topological Properties
Globularity: 0.0289582	Sterimol/B1: 2.7572	Sterimol/B2: 2.82638	Sterimol/B3: 3.47883
Sterimol/B4: 5.0466	Sterimol/L: 17.5299

Surface and Volume Properties
Accessible surface: 501.833	Positive charged surface: 333.034	Negative charged surface: 168.799	Volume: 238.5
Hydrophobic surface: 397.131	Hydrophilic surface: 104.702

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.