MMsINC Database Search


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MMsINC code: MMs02116561

Type: Neutral
Formula: C₁₂H₁₅N₅O

SMILES:

O(C)c1ccc(cc1)Cc1c(nc(nc1N)N)N

InChI:

InChI=1/C12H15N5O/c1-18-8-4-2-7(3-5-8)6-9-10(13)16-12(15)17-11(9)14/h2-5H,6H2,1H3,(H6,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.48239 kcal/mol

Physical Properties
Molecular Weight: 245.286 g/mol	logS: -2.52795	SlogP: 0.82257	Reactive groups: 0

Topological Properties
Globularity: 0.153276	Sterimol/B1: 2.72705	Sterimol/B2: 3.74243	Sterimol/B3: 5.05569
Sterimol/B4: 5.1273	Sterimol/L: 14.0982

Surface and Volume Properties
Accessible surface: 458.59	Positive charged surface: 339.981	Negative charged surface: 118.609	Volume: 231.625
Hydrophobic surface: 231.992	Hydrophilic surface: 226.598

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.