MMsINC Database Search


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MMsINC code: MMs01545017

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O=C1N(C=Nc2c1cc([N+](=O)[O-])cc2)CC(=O)NC1CCC(CC1)C

InChI:

InChI=1/C17H20N4O4/c1-11-2-4-12(5-3-11)19-16(22)9-20-10-18-15-7-6-13(21(24)25)8-14(15)17(20)23/h6-8,10-12H,2-5,9H2,1H3,(H,19,22)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0488 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -4.9309	SlogP: 2.4053	Reactive groups: 0

Topological Properties
Globularity: 0.0494009	Sterimol/B1: 2.64226	Sterimol/B2: 3.33878	Sterimol/B3: 4.7899
Sterimol/B4: 5.37643	Sterimol/L: 18.675

Surface and Volume Properties
Accessible surface: 581.877	Positive charged surface: 354.569	Negative charged surface: 227.309	Volume: 311.75
Hydrophobic surface: 381.814	Hydrophilic surface: 200.063

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.