MMsINC Database Search


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MMsINC code: MMs03204557

Type: Neutral
Formula: C₆H₁₁N₅O₂

SMILES:

OC(=O)C(NN)(N)Cc1[nH]cnc1

InChI:

InChI=1/C6H11N5O2/c7-6(11-8,5(12)13)1-4-2-9-3-10-4/h2-3,11H,1,7-8H2,(H,9,10)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.774 kcal/mol

Physical Properties
Molecular Weight: 185.187 g/mol	logS: 0.4085	SlogP: -1.84493	Reactive groups: 0

Topological Properties
Globularity: 0.179819	Sterimol/B1: 2.52393	Sterimol/B2: 2.90661	Sterimol/B3: 3.42851
Sterimol/B4: 5.43679	Sterimol/L: 10.8915

Surface and Volume Properties
Accessible surface: 355.602	Positive charged surface: 272.774	Negative charged surface: 82.828	Volume: 162.625
Hydrophobic surface: 124.457	Hydrophilic surface: 231.145

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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.