MMsINC Database Search


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MMsINC code: MMs00839045

Type: Neutral
Formula: C₁₄H₁₉N₅O

SMILES:

O(C)c1cc(NC2=NC3(NC(=N2)N)CCCC3)ccc1

InChI:

InChI=1/C14H19N5O/c1-20-11-6-4-5-10(9-11)16-13-17-12(15)18-14(19-13)7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H4,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.81381 kcal/mol

Physical Properties
Molecular Weight: 273.34 g/mol	logS: -3.16335	SlogP: 1.6513	Reactive groups: 0

Topological Properties
Globularity: 0.0580982	Sterimol/B1: 3.12231	Sterimol/B2: 3.14684	Sterimol/B3: 3.82953
Sterimol/B4: 5.45152	Sterimol/L: 16.4307

Surface and Volume Properties
Accessible surface: 518.221	Positive charged surface: 394.617	Negative charged surface: 123.604	Volume: 266.875
Hydrophobic surface: 387.277	Hydrophilic surface: 130.944

Pharmacophoric Properties
Hydrogen bond donors: 3	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.