MMsINC Database Search


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MMsINC code: MMs03762172

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

OC(Cn1c2nc(ncc2nc1)N)C

InChI:

InChI=1/C8H11N5O/c1-5(14)3-13-4-11-6-2-10-8(9)12-7(6)13/h2,4-5,14H,3H2,1H3,(H2,9,10,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.8868 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.81324	SlogP: 0.0557	Reactive groups: 0

Topological Properties
Globularity: 0.0836633	Sterimol/B1: 3.00245	Sterimol/B2: 3.12738	Sterimol/B3: 3.29265
Sterimol/B4: 5.68482	Sterimol/L: 11.055

Surface and Volume Properties
Accessible surface: 392.69	Positive charged surface: 308.926	Negative charged surface: 83.7635	Volume: 179.625
Hydrophobic surface: 196.974	Hydrophilic surface: 195.716

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.