MMsINC Database Search


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MMsINC code: MMs03204615

Type: Neutral
Formula: C₈H₁₃N₃O₃

SMILES:

OC(=O)C(N)Cc1n(cnc1)CCO

InChI:

InChI=1/C8H13N3O3/c9-7(8(13)14)3-6-4-10-5-11(6)1-2-12/h4-5,7,12H,1-3,9H2,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5089 kcal/mol

Physical Properties
Molecular Weight: 199.21 g/mol	logS: 0.44428	SlogP: -0.90383	Reactive groups: 0

Topological Properties
Globularity: 0.157061	Sterimol/B1: 2.16065	Sterimol/B2: 2.91346	Sterimol/B3: 3.31126
Sterimol/B4: 7.27716	Sterimol/L: 10.5782

Surface and Volume Properties
Accessible surface: 384.891	Positive charged surface: 280.728	Negative charged surface: 104.164	Volume: 181.875
Hydrophobic surface: 172.445	Hydrophilic surface: 212.446

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.