MMsINC Database Search


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MMsINC code: MMs03218634

Type: Neutral
Formula: C₉H₁₂N₆O₂

SMILES:

OC(=O)C(N)CCn1cnc-2ncnc-2c1N

InChI:

InChI=1/C9H12N6O2/c10-5(9(16)17)1-2-15-4-14-8-6(7(15)11)12-3-13-8/h3-5H,1-2,10-11H2,(H,16,17)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.029 kcal/mol

Physical Properties
Molecular Weight: 236.235 g/mol	logS: -1.28706	SlogP: -0.5715	Reactive groups: 0

Topological Properties
Globularity: 0.0911278	Sterimol/B1: 2.5021	Sterimol/B2: 3.71553	Sterimol/B3: 4.09348
Sterimol/B4: 4.1683	Sterimol/L: 13.5464

Surface and Volume Properties
Accessible surface: 425.723	Positive charged surface: 295.829	Negative charged surface: 129.895	Volume: 206
Hydrophobic surface: 155.812	Hydrophilic surface: 269.911

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.