MMsINC Database Search


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MMsINC code: MMs03454351

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

OCC1C(CO)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)8-5(1-16)6(8)2-17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3936 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.29451	SlogP: -0.7243	Reactive groups: 0

Topological Properties
Globularity: 0.149594	Sterimol/B1: 2.284	Sterimol/B2: 2.28412	Sterimol/B3: 4.79914
Sterimol/B4: 6.42662	Sterimol/L: 13.5218

Surface and Volume Properties
Accessible surface: 440.813	Positive charged surface: 337.536	Negative charged surface: 103.276	Volume: 212.875
Hydrophobic surface: 160.053	Hydrophilic surface: 280.76

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.