MMsINC Database Search


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MMsINC code: MMs03454315

Type: Neutral
Formula: C₉H₁₂N₆O₂

SMILES:

O1C(CO)C(N)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H12N6O2/c10-5-4(1-16)17-9(5)15-3-14-6-7(11)12-2-13-8(6)15/h2-5,9,16H,1,10H2,(H2,11,12,13)/t4-,5-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.13 kcal/mol

Physical Properties
Molecular Weight: 236.235 g/mol	logS: -1.05912	SlogP: -1.279	Reactive groups: 0

Topological Properties
Globularity: 0.050528	Sterimol/B1: 2.52775	Sterimol/B2: 2.8861	Sterimol/B3: 3.05406
Sterimol/B4: 5.8391	Sterimol/L: 13.9712

Surface and Volume Properties
Accessible surface: 435.857	Positive charged surface: 304.169	Negative charged surface: 91.1879	Volume: 206.25
Hydrophobic surface: 150.627	Hydrophilic surface: 285.23

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.