MMsINC Database Search


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MMsINC code: MMs00841304

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

OCCN(C)c1ncnc2[nH]cnc12

InChI:

InChI=1/C8H11N5O/c1-13(2-3-14)8-6-7(10-4-9-6)11-5-12-8/h4-5,14H,2-3H2,1H3,(H,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4218 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.50807	SlogP: -0.2186	Reactive groups: 0

Topological Properties
Globularity: 0.085293	Sterimol/B1: 2.46799	Sterimol/B2: 2.80397	Sterimol/B3: 4.30902
Sterimol/B4: 6.24508	Sterimol/L: 11.6502

Surface and Volume Properties
Accessible surface: 386.543	Positive charged surface: 337.767	Negative charged surface: 48.7761	Volume: 177.125
Hydrophobic surface: 224.385	Hydrophilic surface: 162.158

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.