MMsINC Database Search


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MMsINC code: MMs03421874

Type: Neutral
Formula: C₁₅H₂₄N₄O₂

SMILES:

O=C(NCc1ccccc1)C(NC(=O)NN)CCCCC

InChI:

InChI=1/C15H24N4O2/c1-2-3-5-10-13(18-15(21)19-16)14(20)17-11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11,16H2,1H3,(H,17,20)(H2,18,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7611 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -3.70536	SlogP: 1.691	Reactive groups: 0

Topological Properties
Globularity: 0.0688596	Sterimol/B1: 2.30101	Sterimol/B2: 3.33563	Sterimol/B3: 3.62351
Sterimol/B4: 9.80468	Sterimol/L: 15.8017

Surface and Volume Properties
Accessible surface: 590.877	Positive charged surface: 410.991	Negative charged surface: 179.885	Volume: 297
Hydrophobic surface: 396.455	Hydrophilic surface: 194.422

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.