MMsINC Database Search


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MMsINC code: MMs03431961

Type: Neutral
Formula: C₁₂H₁₅N₅

SMILES:

n1c(N)c2c3c(CCCC3)c(nc2nc1N)C

InChI:

InChI=1/C12H15N5/c1-6-7-4-2-3-5-8(7)9-10(13)16-12(14)17-11(9)15-6/h2-5H2,1H3,(H4,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5196 kcal/mol

Physical Properties
Molecular Weight: 229.287 g/mol	logS: -4.34428	SlogP: 1.37636	Reactive groups: 0

Topological Properties
Globularity: 0.0436562	Sterimol/B1: 2.3374	Sterimol/B2: 2.91059	Sterimol/B3: 2.9942
Sterimol/B4: 7.56593	Sterimol/L: 12.6026

Surface and Volume Properties
Accessible surface: 418.142	Positive charged surface: 305.68	Negative charged surface: 107.804	Volume: 217.75
Hydrophobic surface: 230.763	Hydrophilic surface: 187.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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.