MMsINC Database Search


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MMsINC code: MMs03215957

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c2cc(c3n(C)c(nc3c2ncc1C)N)C

InChI:

InChI=1/C12H13N5/c1-6-4-8-9(14-5-7(2)15-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2015 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.79427	SlogP: 2.07474	Reactive groups: 0

Topological Properties
Globularity: 0.0152491	Sterimol/B1: 2.10514	Sterimol/B2: 2.36093	Sterimol/B3: 2.50564
Sterimol/B4: 7.48384	Sterimol/L: 13.2293

Surface and Volume Properties
Accessible surface: 436.587	Positive charged surface: 313.275	Negative charged surface: 123.312	Volume: 216.625
Hydrophobic surface: 295.6	Hydrophilic surface: 140.987

Pharmacophoric Properties
Hydrogen bond donors: 1	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.