MMsINC Database Search


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MMsINC code: MMs02816924

Type: Neutral
Formula: C₉H₁₄N₄O₂

SMILES:

OC1CCN(CC1)C(=O)c1[nH]cnc1N

InChI:

InChI=1/C9H14N4O2/c10-8-7(11-5-12-8)9(15)13-3-1-6(14)2-4-13/h5-6,14H,1-4,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.48802 kcal/mol

Physical Properties
Molecular Weight: 210.237 g/mol	logS: -0.56414	SlogP: -0.4112	Reactive groups: 0

Topological Properties
Globularity: 0.222489	Sterimol/B1: 2.31277	Sterimol/B2: 2.85889	Sterimol/B3: 4.22615
Sterimol/B4: 4.99852	Sterimol/L: 11.3441

Surface and Volume Properties
Accessible surface: 398.021	Positive charged surface: 306.554	Negative charged surface: 91.4672	Volume: 193.125
Hydrophobic surface: 208.392	Hydrophilic surface: 189.629

Pharmacophoric Properties
Hydrogen bond donors: 4	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.