MMsINC Database Search


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MMsINC code: MMs03106802

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1ncnc(NCc2cccnc2)c1

InChI:

InChI=1/C19H19N5O/c1-24(2)19(25)16-7-5-15(6-8-16)17-10-18(23-13-22-17)21-12-14-4-3-9-20-11-14/h3-11,13H,12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0173 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -3.34054	SlogP: 3.1189	Reactive groups: 0

Topological Properties
Globularity: 0.0283084	Sterimol/B1: 2.60249	Sterimol/B2: 3.35054	Sterimol/B3: 3.87573
Sterimol/B4: 7.78417	Sterimol/L: 19.858

Surface and Volume Properties
Accessible surface: 608.457	Positive charged surface: 439.929	Negative charged surface: 163.121	Volume: 327.5
Hydrophobic surface: 460.602	Hydrophilic surface: 147.855

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.