MMsINC Database Search


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MMsINC code: MMs02326983

Type: Neutral
Formula: C₈H₁₄N₄O

SMILES:

O=C(NCCCC)c1[nH]cnc1N

InChI:

InChI=1/C8H14N4O/c1-2-3-4-10-8(13)6-7(9)12-5-11-6/h5H,2-4,9H2,1H3,(H,10,13)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.451 kcal/mol

Physical Properties
Molecular Weight: 182.227 g/mol	logS: -1.36449	SlogP: 0.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0205744	Sterimol/B1: 2.37674	Sterimol/B2: 2.37674	Sterimol/B3: 3.84884
Sterimol/B4: 4.11677	Sterimol/L: 13.6781

Surface and Volume Properties
Accessible surface: 404.913	Positive charged surface: 315.913	Negative charged surface: 89	Volume: 181.75
Hydrophobic surface: 225.547	Hydrophilic surface: 179.366

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.