MMsINC Database Search


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MMsINC code: MMs00769505

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O(CCCNC(=O)c1cccnc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C15H16N4O3/c20-14(12-4-1-6-16-10-12)18-8-3-9-22-15(21)19-13-5-2-7-17-11-13/h1-2,4-7,10-11H,3,8-9H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2491 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -1.28975	SlogP: 1.8452	Reactive groups: 0

Topological Properties
Globularity: 0.00882783	Sterimol/B1: 2.13192	Sterimol/B2: 2.69721	Sterimol/B3: 3.19841
Sterimol/B4: 4.95588	Sterimol/L: 20.8221

Surface and Volume Properties
Accessible surface: 576.192	Positive charged surface: 421.819	Negative charged surface: 154.373	Volume: 282
Hydrophobic surface: 438.898	Hydrophilic surface: 137.294

Pharmacophoric Properties
Hydrogen bond donors: 2	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.