MMsINC Database Search


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MMsINC code: MMs01606210

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O=C(NNC(=O)c1n[nH]c2c1cccc2)C1CCCCC1

InChI:

InChI=1/C15H18N4O2/c20-14(10-6-2-1-3-7-10)18-19-15(21)13-11-8-4-5-9-12(11)16-17-13/h4-5,8-10H,1-3,6-7H2,(H,16,17)(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0705 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -4.10566	SlogP: 1.9042	Reactive groups: 0

Topological Properties
Globularity: 0.0195974	Sterimol/B1: 2.4956	Sterimol/B2: 2.78424	Sterimol/B3: 3.3075
Sterimol/B4: 5.92747	Sterimol/L: 17.8464

Surface and Volume Properties
Accessible surface: 535.239	Positive charged surface: 340.884	Negative charged surface: 188.512	Volume: 272.75
Hydrophobic surface: 382.592	Hydrophilic surface: 152.647

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.