MMsINC Database Search


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MMsINC code: MMs01355203

Type: Neutral
Formula: C₁₆H₂₀N₄O₄

SMILES:

O=C1NC(C(C(=O)N(CC)CC)C(N1)=C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H20N4O4/c1-4-19(5-2)15(21)13-10(3)17-16(22)18-14(13)11-7-6-8-12(9-11)20(23)24/h6-9,13-14H,3-5H2,1-2H3,(H2,17,18,22)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4703 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -3.35056	SlogP: 2.0425	Reactive groups: 1

Topological Properties
Globularity: 0.228784	Sterimol/B1: 3.46342	Sterimol/B2: 3.62784	Sterimol/B3: 5.80359
Sterimol/B4: 6.79704	Sterimol/L: 14.2968

Surface and Volume Properties
Accessible surface: 542.071	Positive charged surface: 307.133	Negative charged surface: 234.938	Volume: 303.25
Hydrophobic surface: 304.381	Hydrophilic surface: 237.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.