MMsINC Database Search


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MMsINC code: MMs02257372

Type: Neutral
Formula: C₈H₁₃N₃O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNN

InChI:

InChI=1/C8H13N3O2/c1-5-8(13)7(3-11-9)6(4-12)2-10-5/h2,11-13H,3-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4249 kcal/mol

Physical Properties
Molecular Weight: 183.211 g/mol	logS: 0.26989	SlogP: -0.05868	Reactive groups: 0

Topological Properties
Globularity: 0.0719126	Sterimol/B1: 2.57475	Sterimol/B2: 2.82576	Sterimol/B3: 3.32104
Sterimol/B4: 6.41633	Sterimol/L: 11.0727

Surface and Volume Properties
Accessible surface: 382.482	Positive charged surface: 281.93	Negative charged surface: 100.552	Volume: 174.625
Hydrophobic surface: 158.044	Hydrophilic surface: 224.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.