MMsINC Database Search


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MMsINC code: MMs03218590

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

OC(CCn1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C9H13N5O2/c10-8-7-9(12-4-11-8)14(5-13-7)2-1-6(16)3-15/h4-6,15-16H,1-3H2,(H2,10,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5962 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -1.19478	SlogP: -0.5818	Reactive groups: 0

Topological Properties
Globularity: 0.0616406	Sterimol/B1: 2.53617	Sterimol/B2: 2.77422	Sterimol/B3: 3.57903
Sterimol/B4: 6.55582	Sterimol/L: 14.2777

Surface and Volume Properties
Accessible surface: 434.88	Positive charged surface: 346.486	Negative charged surface: 88.3935	Volume: 201.875
Hydrophobic surface: 185.362	Hydrophilic surface: 249.518

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.