MMsINC Database Search


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MMsINC code: MMs03511894

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

OCCCNC(=O)Nc1c2ncccc2c2ncccc2c1

InChI:

InChI=1/C16H16N4O2/c21-9-3-8-19-16(22)20-13-10-11-4-1-6-17-14(11)12-5-2-7-18-15(12)13/h1-2,4-7,10,21H,3,8-9H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6317 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.6045	SlogP: 2.2869	Reactive groups: 0

Topological Properties
Globularity: 0.0111897	Sterimol/B1: 2.54739	Sterimol/B2: 2.70231	Sterimol/B3: 2.83266
Sterimol/B4: 9.3682	Sterimol/L: 17.1239

Surface and Volume Properties
Accessible surface: 547.538	Positive charged surface: 392.831	Negative charged surface: 143.636	Volume: 278.5
Hydrophobic surface: 401.281	Hydrophilic surface: 146.257

Pharmacophoric Properties
Hydrogen bond donors: 3	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.