MMsINC Database Search


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MMsINC code: MMs02169761

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O(C(=O)CCN1CCCc2cc(N=Nc3ccc([N+](=O)[O-])cc3)ccc12)C

InChI:

InChI=1/C19H20N4O4/c1-27-19(24)10-12-22-11-2-3-14-13-16(6-9-18(14)22)21-20-15-4-7-17(8-5-15)23(25)26/h4-9,13H,2-3,10-12H2,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.173 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -4.67105	SlogP: 4.32587	Reactive groups: 1

Topological Properties
Globularity: 0.0138842	Sterimol/B1: 2.3525	Sterimol/B2: 2.56948	Sterimol/B3: 3.48087
Sterimol/B4: 8.76506	Sterimol/L: 21.2725

Surface and Volume Properties
Accessible surface: 648.031	Positive charged surface: 389.184	Negative charged surface: 258.847	Volume: 339.125
Hydrophobic surface: 512.42	Hydrophilic surface: 135.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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.