MMsINC Database Search


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MMsINC code: MMs00528503

Type: Neutral
Formula: C₉H₁₂N₆O₂

SMILES:

OCCNC(=O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H12N6O2/c10-8-7-9(13-4-12-8)15(5-14-7)3-6(17)11-1-2-16/h4-5,16H,1-3H2,(H,11,17)(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7267 kcal/mol

Physical Properties
Molecular Weight: 236.235 g/mol	logS: -1.36812	SlogP: -1.2166	Reactive groups: 0

Topological Properties
Globularity: 0.0593906	Sterimol/B1: 2.54847	Sterimol/B2: 2.94506	Sterimol/B3: 3.59232
Sterimol/B4: 6.71731	Sterimol/L: 14.6475

Surface and Volume Properties
Accessible surface: 452.846	Positive charged surface: 364.713	Negative charged surface: 88.1331	Volume: 208
Hydrophobic surface: 204.856	Hydrophilic surface: 247.99

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

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.