MMsINC Database Search


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MMsINC code: MMs01962407

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

OCCCNc1ncnc2n(c(C)c(c12)C)-c1ncccc1

InChI:

InChI=1/C16H19N5O/c1-11-12(2)21(13-6-3-4-7-17-13)16-14(11)15(19-10-20-16)18-8-5-9-22/h3-4,6-7,10,22H,5,8-9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8306 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -3.1665	SlogP: 2.22664	Reactive groups: 0

Topological Properties
Globularity: 0.0114418	Sterimol/B1: 2.34468	Sterimol/B2: 2.51216	Sterimol/B3: 2.52499
Sterimol/B4: 7.84595	Sterimol/L: 18.2107

Surface and Volume Properties
Accessible surface: 550.69	Positive charged surface: 408.376	Negative charged surface: 136.509	Volume: 294.125
Hydrophobic surface: 423.565	Hydrophilic surface: 127.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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.