MMsINC Database Search


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MMsINC code: MMs00304768

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=C1Nc2c(NC1CC(=O)NC)cccc2

InChI:

InChI=1/C11H13N3O2/c1-12-10(15)6-9-11(16)14-8-5-3-2-4-7(8)13-9/h2-5,9,13H,6H2,1H3,(H,12,15)(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0251 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.58676	SlogP: 0.5553	Reactive groups: 0

Topological Properties
Globularity: 0.113766	Sterimol/B1: 2.7176	Sterimol/B2: 3.61704	Sterimol/B3: 3.79843
Sterimol/B4: 6.40782	Sterimol/L: 12.5025

Surface and Volume Properties
Accessible surface: 429.235	Positive charged surface: 298.191	Negative charged surface: 131.043	Volume: 204.25
Hydrophobic surface: 292.797	Hydrophilic surface: 136.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.