MMsINC Database Search


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MMsINC code: MMs03454344

Type: Neutral
Formula: C₁₀H₁₁N₅O

SMILES:

OCC/1C\C\1=C/n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H11N5O/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-16/h2,4-5,7,16H,1,3H2,(H2,11,12,13)/b6-2+/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6894 kcal/mol

Physical Properties
Molecular Weight: 217.232 g/mol	logS: -1.26495	SlogP: 0.2616	Reactive groups: 0

Topological Properties
Globularity: 0.0311478	Sterimol/B1: 2.50968	Sterimol/B2: 2.98189	Sterimol/B3: 3.01183
Sterimol/B4: 5.64437	Sterimol/L: 14.6613

Surface and Volume Properties
Accessible surface: 430.592	Positive charged surface: 318.771	Negative charged surface: 111.821	Volume: 201.875
Hydrophobic surface: 208	Hydrophilic surface: 222.592

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.