MMsINC Database Search


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MMsINC code: MMs00874933

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCC)-c1cc(ccc1)C

InChI:

InChI=1/C14H17N3O2/c1-3-15-12(18)7-8-13-16-14(17-19-13)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1997 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -4.07438	SlogP: 2.11369	Reactive groups: 0

Topological Properties
Globularity: 0.0395838	Sterimol/B1: 2.28253	Sterimol/B2: 3.89826	Sterimol/B3: 4.46749
Sterimol/B4: 4.71309	Sterimol/L: 18.4307

Surface and Volume Properties
Accessible surface: 537.599	Positive charged surface: 346.379	Negative charged surface: 191.22	Volume: 254.125
Hydrophobic surface: 418.173	Hydrophilic surface: 119.426

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.