MMsINC Database Search


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MMsINC code: MMs03106891

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1ncnc(-n2ccnc2)c1

InChI:

InChI=1/C16H15N5O/c1-20(2)16(22)13-5-3-12(4-6-13)14-9-15(19-10-18-14)21-8-7-17-11-21/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2902 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -3.35641	SlogP: 2.0311	Reactive groups: 0

Topological Properties
Globularity: 0.0143964	Sterimol/B1: 2.67787	Sterimol/B2: 3.23776	Sterimol/B3: 3.25954
Sterimol/B4: 5.90535	Sterimol/L: 17.9736

Surface and Volume Properties
Accessible surface: 533.02	Positive charged surface: 381.392	Negative charged surface: 146.122	Volume: 282.25
Hydrophobic surface: 392.54	Hydrophilic surface: 140.48

Pharmacophoric Properties
Hydrogen bond donors: 0	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.