MMsINC Database Search


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MMsINC code: MMs03202660

Type: Neutral
Formula: C₁₂H₁₅N₅

SMILES:

n12c3c(nc1NC(N(C)C2=N)(C)C)cccc3

InChI:

InChI=1/C12H15N5/c1-12(2)15-11-14-8-6-4-5-7-9(8)17(11)10(13)16(12)3/h4-7,13H,1-3H3,(H,14,15)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5162 kcal/mol

Physical Properties
Molecular Weight: 229.287 g/mol	logS: -3.27931	SlogP: 1.91257	Reactive groups: 0

Topological Properties
Globularity: 0.0944547	Sterimol/B1: 2.56682	Sterimol/B2: 3.13849	Sterimol/B3: 4.10789
Sterimol/B4: 5.05215	Sterimol/L: 12.8669

Surface and Volume Properties
Accessible surface: 425.753	Positive charged surface: 273.868	Negative charged surface: 151.885	Volume: 223.625
Hydrophobic surface: 299.54	Hydrophilic surface: 126.213

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