MMsINC Database Search


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MMsINC code: MMs01902582

Type: Neutral
Formula: C₁₂H₁₃N₅O

SMILES:

O=C(\N=C(\Nc1nc(c2c(n1)cccc2)C)/N)C

InChI:

InChI=1/C12H13N5O/c1-7-9-5-3-4-6-10(9)16-12(14-7)17-11(13)15-8(2)18/h3-6H,1-2H3,(H3,13,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.90553 kcal/mol

Physical Properties
Molecular Weight: 243.27 g/mol	logS: -3.68829	SlogP: 1.21132	Reactive groups: 0

Topological Properties
Globularity: 0.00953585	Sterimol/B1: 2.21647	Sterimol/B2: 2.36603	Sterimol/B3: 2.51736
Sterimol/B4: 7.39755	Sterimol/L: 14.8323

Surface and Volume Properties
Accessible surface: 458.981	Positive charged surface: 282.258	Negative charged surface: 171.91	Volume: 225
Hydrophobic surface: 315.568	Hydrophilic surface: 143.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.