MMsINC Database Search


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MMsINC code: MMs02689966

Type: Neutral
Formula: C₈H₁₄N₄O

SMILES:

O=C(N)c1ncn(C(C)(C)C)c1N

InChI:

InChI=1/C8H14N4O/c1-8(2,3)12-4-11-5(6(12)9)7(10)13/h4H,9H2,1-3H3,(H2,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6197 kcal/mol

Physical Properties
Molecular Weight: 182.227 g/mol	logS: -1.30192	SlogP: 0.6307	Reactive groups: 0

Topological Properties
Globularity: 0.120474	Sterimol/B1: 2.69128	Sterimol/B2: 3.62064	Sterimol/B3: 3.62766
Sterimol/B4: 5.18405	Sterimol/L: 11.6192

Surface and Volume Properties
Accessible surface: 370.572	Positive charged surface: 254.021	Negative charged surface: 116.551	Volume: 180.75
Hydrophobic surface: 166.26	Hydrophilic surface: 204.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.