MMsINC Database Search


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MMsINC code: MMs00490817

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O=C1N(NC(=O)C)C(Nc2c1cccc2)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N5O2/c1-10(23)21-22-16(15-18-13-8-4-5-9-14(13)19-15)20-12-7-3-2-6-11(12)17(22)24/h2-9,16,20H,1H3,(H,18,19)(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8837 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -3.56232	SlogP: 2.276	Reactive groups: 0

Topological Properties
Globularity: 0.216808	Sterimol/B1: 2.20744	Sterimol/B2: 3.82667	Sterimol/B3: 4.07493
Sterimol/B4: 9.96097	Sterimol/L: 12.6088

Surface and Volume Properties
Accessible surface: 534.714	Positive charged surface: 327.659	Negative charged surface: 207.056	Volume: 295
Hydrophobic surface: 423.805	Hydrophilic surface: 110.909

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