MMsINC Database Search


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MMsINC code: MMs01888552

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

O=C(N\N=C\C(=C/c1ccccc1)\C)c1[nH]nc(c1)-c1cc([N+](=O)[O-])cc
c1

InChI:

InChI=1/C20H17N5O3/c1-14(10-15-6-3-2-4-7-15)13-21-24-20(26)19-12-18(22-23-19)16-8-5-9-17(11-16)25(27)28/h2-13H,1H3,(H,22,23)(H,24,26)/b14-10+,21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.584 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -5.83529	SlogP: 3.804	Reactive groups: 0

Topological Properties
Globularity: 0.00504099	Sterimol/B1: 2.18979	Sterimol/B2: 3.0925	Sterimol/B3: 3.164
Sterimol/B4: 5.79847	Sterimol/L: 23.5199

Surface and Volume Properties
Accessible surface: 656.262	Positive charged surface: 321.515	Negative charged surface: 334.747	Volume: 347.125
Hydrophobic surface: 433.789	Hydrophilic surface: 222.473

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.