MMsINC Database Search


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MMsINC code: MMs02351798

Type: Neutral
Formula: C₁₀H₁₈N₆O

SMILES:

O=C(N)c1nc[nH]c1N=NN(CCCC)CC

InChI:

InChI=1/C10H18N6O/c1-3-5-6-16(4-2)15-14-10-8(9(11)17)12-7-13-10/h7H,3-6H2,1-2H3,(H2,11,17)(H,12,13)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8607 kcal/mol

Physical Properties
Molecular Weight: 238.295 g/mol	logS: -1.91862	SlogP: 1.6293	Reactive groups: 0

Topological Properties
Globularity: 0.062781	Sterimol/B1: 2.2004	Sterimol/B2: 4.42231	Sterimol/B3: 4.47878
Sterimol/B4: 5.71567	Sterimol/L: 15.2287

Surface and Volume Properties
Accessible surface: 491.803	Positive charged surface: 376.851	Negative charged surface: 114.952	Volume: 235.625
Hydrophobic surface: 313.029	Hydrophilic surface: 178.774

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.