MMsINC Database Search


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MMsINC code: MMs03215984

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c2c(ncc1C)c(cc1n(C)c(nc12)N)C

InChI:

InChI=1/C12H13N5/c1-6-4-8-10(16-12(13)17(8)3)11-9(6)14-5-7(2)15-11/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)=64.9911 kcal/mol

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

Topological Properties
Globularity: 0.017484	Sterimol/B1: 2.068	Sterimol/B2: 2.51175	Sterimol/B3: 2.52061
Sterimol/B4: 8.29019	Sterimol/L: 12.769

Surface and Volume Properties
Accessible surface: 445.642	Positive charged surface: 330.128	Negative charged surface: 115.514	Volume: 221.125
Hydrophobic surface: 316.773	Hydrophilic surface: 128.869

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.