MMsINC Database Search


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MMsINC code: MMs01856704

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C1N(CCC1)CCCNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H19N5O/c23-14-7-3-9-22(14)10-4-8-18-17-16-15(19-11-20-17)12-5-1-2-6-13(12)21-16/h1-2,5-6,11,21H,3-4,7-10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2998 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.00172	SlogP: 2.5355	Reactive groups: 0

Topological Properties
Globularity: 0.0270252	Sterimol/B1: 3.34087	Sterimol/B2: 3.79327	Sterimol/B3: 4.06393
Sterimol/B4: 6.61974	Sterimol/L: 18.4654

Surface and Volume Properties
Accessible surface: 586.659	Positive charged surface: 408.434	Negative charged surface: 172.382	Volume: 302
Hydrophobic surface: 441.575	Hydrophilic surface: 145.084

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.