MMsINC Database Search


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MMsINC code: MMs02191494

Type: Neutral
Formula: C₈H₁₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NN)C

InChI:

InChI=1/C8H12N6O2/c1-12-4-5(10-7(12)11-9)13(2)8(16)14(3)6(4)15/h9H2,1-3H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.8698 kcal/mol

Physical Properties
Molecular Weight: 224.224 g/mol	logS: -0.99088	SlogP: -0.2933	Reactive groups: 0

Topological Properties
Globularity: 0.025655	Sterimol/B1: 2.12509	Sterimol/B2: 2.30967	Sterimol/B3: 2.51617
Sterimol/B4: 7.32453	Sterimol/L: 12.3928

Surface and Volume Properties
Accessible surface: 409.809	Positive charged surface: 335.036	Negative charged surface: 74.7729	Volume: 194.75
Hydrophobic surface: 219.523	Hydrophilic surface: 190.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.