MMsINC Database Search


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MMsINC code: MMs00801945

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O(\N=C(\N)/c1cccnc1)C(=O)CCC1CCCCC1

InChI:

InChI=1/C15H21N3O2/c16-15(13-7-4-10-17-11-13)18-20-14(19)9-8-12-5-2-1-3-6-12/h4,7,10-12H,1-3,5-6,8-9H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8705 kcal/mol

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

Topological Properties
Globularity: 0.0226909	Sterimol/B1: 3.03539	Sterimol/B2: 3.14033	Sterimol/B3: 3.84982
Sterimol/B4: 3.90382	Sterimol/L: 18.408

Surface and Volume Properties
Accessible surface: 540.67	Positive charged surface: 407.973	Negative charged surface: 132.697	Volume: 276.5
Hydrophobic surface: 423.223	Hydrophilic surface: 117.447

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.