MMsINC Database Search


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MMsINC code: MMs03017805

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

OCC1CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O/c10-8-7-9(12-3-11-8)14(4-13-7)6-1-5(6)2-15/h3-6,15H,1-2H2,(H2,10,11,12)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9102 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -1.62249	SlogP: 0.0573	Reactive groups: 0

Topological Properties
Globularity: 0.14583	Sterimol/B1: 2.40523	Sterimol/B2: 2.80852	Sterimol/B3: 4.05361
Sterimol/B4: 5.36741	Sterimol/L: 11.7503

Surface and Volume Properties
Accessible surface: 397.678	Positive charged surface: 294.28	Negative charged surface: 103.398	Volume: 189.5
Hydrophobic surface: 158.358	Hydrophilic surface: 239.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.