MMsINC Database Search


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MMsINC code: MMs00352440

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O(\N=C(\N)/c1ccncc1)C(=O)CCC1CCCCC1

InChI:

InChI=1/C15H21N3O2/c16-15(13-8-10-17-11-9-13)18-20-14(19)7-6-12-4-2-1-3-5-12/h8-12H,1-7H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6067 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -4.1006	SlogP: 2.6056	Reactive groups: 0

Topological Properties
Globularity: 0.0235201	Sterimol/B1: 2.96972	Sterimol/B2: 3.19987	Sterimol/B3: 3.21595
Sterimol/B4: 5.22312	Sterimol/L: 18.3958

Surface and Volume Properties
Accessible surface: 538.7	Positive charged surface: 410.71	Negative charged surface: 127.99	Volume: 275.75
Hydrophobic surface: 420.932	Hydrophilic surface: 117.768

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.