MMsINC Database Search


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MMsINC code: MMs02309422

Type: Neutral
Formula: C₈H₁₃N₃O

SMILES:

O(Cc1cnc(nc1N)C)CC

InChI:

InChI=1/C8H13N3O/c1-3-12-5-7-4-10-6(2)11-8(7)9/h4H,3,5H2,1-2H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.9611 kcal/mol

Physical Properties
Molecular Weight: 167.212 g/mol	logS: -0.75558	SlogP: 1.17012	Reactive groups: 0

Topological Properties
Globularity: 0.0273003	Sterimol/B1: 2.38153	Sterimol/B2: 2.51136	Sterimol/B3: 2.51325
Sterimol/B4: 5.60138	Sterimol/L: 13.1831

Surface and Volume Properties
Accessible surface: 392.514	Positive charged surface: 304.22	Negative charged surface: 88.2939	Volume: 171.625
Hydrophobic surface: 261.435	Hydrophilic surface: 131.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.