MMsINC Database Search


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MMsINC code: MMs03432276

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C)C

InChI:

InChI=1/C12H13N5/c1-6-5-7-9(17(6)2)4-3-8-10(7)11(13)16-12(14)15-8/h3-5H,1-2H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5573 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -2.98648	SlogP: 1.95352	Reactive groups: 0

Topological Properties
Globularity: 0.0119852	Sterimol/B1: 2.10981	Sterimol/B2: 2.5126	Sterimol/B3: 3.0726
Sterimol/B4: 6.28741	Sterimol/L: 13.1679

Surface and Volume Properties
Accessible surface: 428.341	Positive charged surface: 293.468	Negative charged surface: 123.526	Volume: 215.125
Hydrophobic surface: 247.467	Hydrophilic surface: 180.874

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.