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MMsINC code: MMs01268728

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

O=C1N(C=Nc2c1ccc([N+](=O)[O-])c2)CC(=O)NCC(C)C

InChI:

InChI=1/C14H16N4O4/c1-9(2)6-15-13(19)7-17-8-16-12-5-10(18(21)22)3-4-11(12)14(17)20/h3-5,8-9H,6-7H2,1-2H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7314 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -3.67529	SlogP: 1.4826	Reactive groups: 0

Topological Properties
Globularity: 0.0553043	Sterimol/B1: 2.15495	Sterimol/B2: 3.85504	Sterimol/B3: 4.32397
Sterimol/B4: 4.97738	Sterimol/L: 18.0495

Surface and Volume Properties
Accessible surface: 542.537	Positive charged surface: 316.752	Negative charged surface: 225.785	Volume: 274.125
Hydrophobic surface: 311.687	Hydrophilic surface: 230.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.