MMsINC Database Search


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MMsINC code: MMs03203652

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

O=C1N=C(Nc2ncn(c12)CC(O)C)N

InChI:

InChI=1/C8H11N5O2/c1-4(14)2-13-3-10-6-5(13)7(15)12-8(9)11-6/h3-4,14H,2H2,1H3,(H3,9,11,12,15)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.6755 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -1.22574	SlogP: -0.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0698633	Sterimol/B1: 2.78859	Sterimol/B2: 3.09054	Sterimol/B3: 3.32106
Sterimol/B4: 5.42742	Sterimol/L: 12.4713

Surface and Volume Properties
Accessible surface: 390.389	Positive charged surface: 281.544	Negative charged surface: 108.845	Volume: 180.75
Hydrophobic surface: 134.074	Hydrophilic surface: 256.315

Pharmacophoric Properties
Hydrogen bond donors: 3	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.