MMsINC Database Search


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MMsINC code: MMs00589809

Type: Neutral
Formula: C₉H₁₁N₅O₂

SMILES:

O(C(=O)CNc1ncnc2[nH]cnc12)CC

InChI:

InChI=1/C9H11N5O2/c1-2-16-6(15)3-10-8-7-9(12-4-11-7)14-5-13-8/h4-5H,2-3H2,1H3,(H2,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7893 kcal/mol

Physical Properties
Molecular Weight: 221.22 g/mol	logS: -2.31504	SlogP: 0.3279	Reactive groups: 1

Topological Properties
Globularity: 0.0120202	Sterimol/B1: 2.37471	Sterimol/B2: 2.37604	Sterimol/B3: 4.49749
Sterimol/B4: 4.71439	Sterimol/L: 15.297

Surface and Volume Properties
Accessible surface: 444.596	Positive charged surface: 353.12	Negative charged surface: 91.4757	Volume: 198.75
Hydrophobic surface: 240.37	Hydrophilic surface: 204.226

Pharmacophoric Properties
Hydrogen bond donors: 4	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.