MMsINC Database Search


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MMsINC code: MMs01395266

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

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

InChI:

InChI=1/C14H16N4O4/c1-14(2,3)16-12(19)7-17-8-15-11-6-9(18(21)22)4-5-10(11)13(17)20/h4-6,8H,7H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4759 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -3.92617	SlogP: 1.6251	Reactive groups: 0

Topological Properties
Globularity: 0.0780303	Sterimol/B1: 2.40156	Sterimol/B2: 2.80581	Sterimol/B3: 4.80058
Sterimol/B4: 5.69869	Sterimol/L: 16.7696

Surface and Volume Properties
Accessible surface: 526.621	Positive charged surface: 300.208	Negative charged surface: 226.413	Volume: 270.25
Hydrophobic surface: 295.795	Hydrophilic surface: 230.826

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.