MMsINC Database Search


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MMsINC code: MMs00680326

Type: Neutral
Formula: C₂₁H₁₅N₅O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C21H15N5O3/c27-21(23-16-7-4-10-18(12-16)26(28)29)19-14-25(17-8-2-1-3-9-17)24-20(19)15-6-5-11-22-13-15/h1-14H,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.461 kcal/mol

Physical Properties
Molecular Weight: 385.383 g/mol	logS: -5.43605	SlogP: 4.0948	Reactive groups: 0

Topological Properties
Globularity: 0.0303775	Sterimol/B1: 3.32745	Sterimol/B2: 3.36825	Sterimol/B3: 3.45336
Sterimol/B4: 9.62832	Sterimol/L: 17.7363

Surface and Volume Properties
Accessible surface: 639.132	Positive charged surface: 319.057	Negative charged surface: 320.075	Volume: 349.375
Hydrophobic surface: 488.268	Hydrophilic surface: 150.864

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.