MMsINC Database Search


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MMsINC code: MMs00125357

Type: Neutral
Formula: C₈H₁₂N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)NN)C

InChI:

InChI=1/C8H12N6O2/c1-3-14-4-5(10-7(14)12-9)13(2)8(16)11-6(4)15/h3,9H2,1-2H3,(H,10,12)(H,11,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.31215 kcal/mol

Physical Properties
Molecular Weight: 224.224 g/mol	logS: -1.42408	SlogP: -0.2454	Reactive groups: 0

Topological Properties
Globularity: 0.0616832	Sterimol/B1: 2.03976	Sterimol/B2: 3.07232	Sterimol/B3: 3.40907
Sterimol/B4: 6.81579	Sterimol/L: 11.0289

Surface and Volume Properties
Accessible surface: 410.447	Positive charged surface: 300.979	Negative charged surface: 109.468	Volume: 194.75
Hydrophobic surface: 157.627	Hydrophilic surface: 252.82

Pharmacophoric Properties
Hydrogen bond donors: 3	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.