MMsINC Database Search


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MMsINC code: MMs00290338

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)C(n1c2c(nc1)cccc2)Nc1ncccc1

InChI:

InChI=1/C19H15N5O2/c25-24(26)15-7-5-6-14(12-15)19(22-18-10-3-4-11-20-18)23-13-21-16-8-1-2-9-17(16)23/h1-13,19H,(H,20,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.513 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -4.78137	SlogP: 4.094	Reactive groups: 0

Topological Properties
Globularity: 0.238257	Sterimol/B1: 3.02147	Sterimol/B2: 3.26495	Sterimol/B3: 5.65402
Sterimol/B4: 8.41009	Sterimol/L: 14.9652

Surface and Volume Properties
Accessible surface: 576.411	Positive charged surface: 296.305	Negative charged surface: 280.106	Volume: 318.875
Hydrophobic surface: 434.915	Hydrophilic surface: 141.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.