MMsINC Database Search


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MMsINC code: MMs03034445

Type: Neutral
Formula: C₆H₁₅N₃O₂

SMILES:

OC(=O)C(NN)(CCCN)C

InChI:

InChI=1/C6H15N3O2/c1-6(9-8,5(10)11)3-2-4-7/h9H,2-4,7-8H2,1H3,(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7543 kcal/mol

Physical Properties
Molecular Weight: 161.205 g/mol	logS: 0.32022	SlogP: -0.9681	Reactive groups: 0

Topological Properties
Globularity: 0.184841	Sterimol/B1: 2.23538	Sterimol/B2: 2.41576	Sterimol/B3: 4.50855
Sterimol/B4: 5.73691	Sterimol/L: 11.5034

Surface and Volume Properties
Accessible surface: 361.138	Positive charged surface: 271.562	Negative charged surface: 89.5767	Volume: 159
Hydrophobic surface: 126.462	Hydrophilic surface: 234.676

Pharmacophoric Properties
Hydrogen bond donors: 5	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.