MMsINC Database Search


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MMsINC code: MMs00548362

Type: Neutral
Formula: C₁₂H₁₇ClN₄O₄

SMILES:

Clc1cc([N+](=O)[O-])c(NCCN(CC)CC)c([N+](=O)[O-])c1

InChI:

InChI=1/C12H17ClN4O4/c1-3-15(4-2)6-5-14-12-10(16(18)19)7-9(13)8-11(12)17(20)21/h7-8,14H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.954 kcal/mol

Physical Properties
Molecular Weight: 316.745 g/mol	logS: -4.0484	SlogP: 2.9101	Reactive groups: 0

Topological Properties
Globularity: 0.10025	Sterimol/B1: 3.29999	Sterimol/B2: 3.4288	Sterimol/B3: 4.03972
Sterimol/B4: 7.06573	Sterimol/L: 14.5598

Surface and Volume Properties
Accessible surface: 518.484	Positive charged surface: 255.15	Negative charged surface: 263.334	Volume: 271.875
Hydrophobic surface: 333.742	Hydrophilic surface: 184.742

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

MMs00548363
CHEMBLOCK-ZINC04343989