MMsINC Database Search


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MMsINC code: MMs03176785

Type: Neutral
Formula: C₁₀H₁₄N₆O₂

SMILES:

OC1CC(n2nnc3c2ncnc3N)CC1CO

InChI:

InChI=1/C10H14N6O2/c11-9-8-10(13-4-12-9)16(15-14-8)6-1-5(3-17)7(18)2-6/h4-7,17-18H,1-3H2,(H2,11,12,13)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.556 kcal/mol

Physical Properties
Molecular Weight: 250.262 g/mol	logS: -0.9738	SlogP: -0.7967	Reactive groups: 0

Topological Properties
Globularity: 0.0910586	Sterimol/B1: 2.34674	Sterimol/B2: 2.41684	Sterimol/B3: 4.45722
Sterimol/B4: 5.16056	Sterimol/L: 14.6967

Surface and Volume Properties
Accessible surface: 450.342	Positive charged surface: 339.479	Negative charged surface: 110.863	Volume: 221.75
Hydrophobic surface: 183.942	Hydrophilic surface: 266.4

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.