MMsINC Database Search


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MMsINC code: MMs00835051

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

O1CCN(CC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9363 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -2.00209	SlogP: 0.1895	Reactive groups: 0

Topological Properties
Globularity: 0.062604	Sterimol/B1: 2.45307	Sterimol/B2: 2.60307	Sterimol/B3: 3.51013
Sterimol/B4: 6.72735	Sterimol/L: 11.5167

Surface and Volume Properties
Accessible surface: 386.878	Positive charged surface: 342.21	Negative charged surface: 44.6677	Volume: 186
Hydrophobic surface: 259.446	Hydrophilic surface: 127.432

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.