MMsINC Database Search


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MMsINC code: MMs02346177

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

OCCn1c2nc(nc(c2nc1)C)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.5536 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.79942	SlogP: -0.02438	Reactive groups: 0

Topological Properties
Globularity: 0.0642136	Sterimol/B1: 2.55476	Sterimol/B2: 3.01602	Sterimol/B3: 3.21433
Sterimol/B4: 6.3912	Sterimol/L: 12.1522

Surface and Volume Properties
Accessible surface: 398.72	Positive charged surface: 313.494	Negative charged surface: 85.2259	Volume: 177.125
Hydrophobic surface: 222.91	Hydrophilic surface: 175.81

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