MMsINC Database Search


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MMsINC code: MMs02317490

Type: Neutral
Formula: C₈H₁₄N₆O

SMILES:

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

InChI:

InChI=1/C8H14N6O/c1-3-14(4-2)13-12-8-6(7(9)15)10-5-11-8/h5H,3-4H2,1-2H3,(H2,9,15)(H,10,11)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9958 kcal/mol

Physical Properties
Molecular Weight: 210.241 g/mol	logS: -1.20163	SlogP: 0.8491	Reactive groups: 0

Topological Properties
Globularity: 0.058628	Sterimol/B1: 2.20551	Sterimol/B2: 2.57125	Sterimol/B3: 3.57148
Sterimol/B4: 6.75635	Sterimol/L: 12.7041

Surface and Volume Properties
Accessible surface: 429.174	Positive charged surface: 325.564	Negative charged surface: 103.61	Volume: 202.25
Hydrophobic surface: 255.366	Hydrophilic surface: 173.808

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.