MMsINC Database Search


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MMsINC code: MMs00035181

Type: Neutral
Formula: C₈H₁₃N₃O₂

SMILES:

O=C1N2C(CNCC2)C(=O)NC1C

InChI:

InChI=1/C8H13N3O2/c1-5-8(13)11-3-2-9-4-6(11)7(12)10-5/h5-6,9H,2-4H2,1H3,(H,10,12)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3963 kcal/mol

Physical Properties
Molecular Weight: 183.211 g/mol	logS: -0.22152	SlogP: -1.6949	Reactive groups: 0

Topological Properties
Globularity: 0.0971253	Sterimol/B1: 2.83173	Sterimol/B2: 2.96458	Sterimol/B3: 3.4857
Sterimol/B4: 4.88283	Sterimol/L: 10.7069

Surface and Volume Properties
Accessible surface: 356.939	Positive charged surface: 274.109	Negative charged surface: 82.8306	Volume: 169.375
Hydrophobic surface: 207.891	Hydrophilic surface: 149.048

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

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.