MMsINC Database Search


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MMsINC code: MMs02646274

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O=C(NC(C)C)c1n(nc(c1)-c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H16N4O3/c1-9(2)15-14(19)13-8-12(16-17(13)3)10-4-6-11(7-5-10)18(20)21/h4-9H,1-3H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.738 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -3.85381	SlogP: 2.4927	Reactive groups: 0

Topological Properties
Globularity: 0.0274687	Sterimol/B1: 2.12101	Sterimol/B2: 3.7909	Sterimol/B3: 4.48028
Sterimol/B4: 6.45679	Sterimol/L: 16.8361

Surface and Volume Properties
Accessible surface: 537.982	Positive charged surface: 307.592	Negative charged surface: 230.391	Volume: 269.25
Hydrophobic surface: 357.728	Hydrophilic surface: 180.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.