MMsINC Database Search


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MMsINC code: MMs01601710

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₅

SMILES:

Clc1cc2c(N=CN(CC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)C2=O)cc1

InChI:

InChI=1/C18H15ClN4O5/c1-10-5-15(23(26)27)16(28-2)7-14(10)21-17(24)8-22-9-20-13-4-3-11(19)6-12(13)18(22)25/h3-7,9H,8H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6352 kcal/mol

Physical Properties
Molecular Weight: 402.794 g/mol	logS: -5.71354	SlogP: 3.31952	Reactive groups: 0

Topological Properties
Globularity: 0.0568861	Sterimol/B1: 2.03109	Sterimol/B2: 3.62526	Sterimol/B3: 4.02992
Sterimol/B4: 8.54584	Sterimol/L: 17.7586

Surface and Volume Properties
Accessible surface: 626.635	Positive charged surface: 341.178	Negative charged surface: 285.458	Volume: 337.375
Hydrophobic surface: 453.228	Hydrophilic surface: 173.407

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.