MMsINC Database Search


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MMsINC code: MMs01807756

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O1CCN(CC1)C=1n2nc3nc(cc(c3c2N=C(C=1)C)C)C

InChI:

InChI=1/C16H19N5O/c1-10-8-11(2)17-15-14(10)16-18-12(3)9-13(21(16)19-15)20-4-6-22-7-5-20/h8-9H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.317 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -4.06764	SlogP: 2.28474	Reactive groups: 0

Topological Properties
Globularity: 0.0348792	Sterimol/B1: 2.92862	Sterimol/B2: 3.36959	Sterimol/B3: 3.94689
Sterimol/B4: 7.49661	Sterimol/L: 14.8185

Surface and Volume Properties
Accessible surface: 537.884	Positive charged surface: 385.645	Negative charged surface: 146.302	Volume: 286.25
Hydrophobic surface: 466.813	Hydrophilic surface: 71.071

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.