MMsINC Database Search


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MMsINC code: MMs00896425

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)CC(=O)NCc2cccnc2)C(=C1)C

InChI:

InChI=1/C19H17N5O2/c1-13-9-17(25)22-19-15-6-2-3-7-16(15)23(24(13)19)12-18(26)21-11-14-5-4-8-20-10-14/h2-10H,11-12H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.954 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -3.26823	SlogP: 1.892	Reactive groups: 0

Topological Properties
Globularity: 0.040712	Sterimol/B1: 2.53831	Sterimol/B2: 3.06077	Sterimol/B3: 3.90495
Sterimol/B4: 8.80648	Sterimol/L: 16.5472

Surface and Volume Properties
Accessible surface: 592.115	Positive charged surface: 360.157	Negative charged surface: 231.959	Volume: 324.5
Hydrophobic surface: 448.543	Hydrophilic surface: 143.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.