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MMsINC code: MMs03448433

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

OCC(n1c2ncnc(N)c2nc1)C

InChI:

InChI=1/C8H11N5O/c1-5(2-14)13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4328 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.52276	SlogP: 0.0573	Reactive groups: 0

Topological Properties
Globularity: 0.11924	Sterimol/B1: 2.3556	Sterimol/B2: 3.69813	Sterimol/B3: 4.75086
Sterimol/B4: 4.88481	Sterimol/L: 12.1003

Surface and Volume Properties
Accessible surface: 385.951	Positive charged surface: 299.466	Negative charged surface: 86.4852	Volume: 177.875
Hydrophobic surface: 158.15	Hydrophilic surface: 227.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.