MMsINC Database Search


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MMsINC code: MMs00125508

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

OC(Cn1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.194 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -0.99301	SlogP: -0.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0593254	Sterimol/B1: 2.5623	Sterimol/B2: 2.86339	Sterimol/B3: 3.15319
Sterimol/B4: 6.47243	Sterimol/L: 13.1415

Surface and Volume Properties
Accessible surface: 400.535	Positive charged surface: 316.633	Negative charged surface: 83.902	Volume: 184.25
Hydrophobic surface: 154.606	Hydrophilic surface: 245.929

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.