MMsINC Database Search


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MMsINC code: MMs02339119

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

OC1C(O)C(n2nnc3c2ncnc3N)CC1CO

InChI:

InChI=1/C10H14N6O3/c11-9-6-10(13-3-12-9)16(15-14-6)5-1-4(2-17)7(18)8(5)19/h3-5,7-8,17-19H,1-2H2,(H2,11,12,13)/t4-,5-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4176 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -0.56949	SlogP: -1.8259	Reactive groups: 0

Topological Properties
Globularity: 0.10165	Sterimol/B1: 2.19564	Sterimol/B2: 2.81096	Sterimol/B3: 4.70845
Sterimol/B4: 4.92952	Sterimol/L: 14.6239

Surface and Volume Properties
Accessible surface: 464.839	Positive charged surface: 337.389	Negative charged surface: 127.449	Volume: 227
Hydrophobic surface: 153.438	Hydrophilic surface: 311.401

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.