MMsINC Database Search


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MMsINC code: MMs00741400

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)C1n2ncnc2NC(=C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H17N5O2/c1-12-6-7-14(8-13(12)2)17-10-18(23-19(22-17)20-11-21-23)15-4-3-5-16(9-15)24(25)26/h3-11,18H,1-2H3,(H,20,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.791 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -6.26967	SlogP: 3.95464	Reactive groups: 0

Topological Properties
Globularity: 0.0873384	Sterimol/B1: 2.89433	Sterimol/B2: 3.44875	Sterimol/B3: 4.79212
Sterimol/B4: 8.29994	Sterimol/L: 16.3829

Surface and Volume Properties
Accessible surface: 588.033	Positive charged surface: 312.853	Negative charged surface: 275.181	Volume: 322.625
Hydrophobic surface: 399.898	Hydrophilic surface: 188.135

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.