MMsINC Database Search


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MMsINC code: MMs01771401

Type: Neutral
Formula: C₈H₁₀N₆O₂

SMILES:

OC(=O)C(N)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C8H10N6O2/c9-4(8(15)16)1-14-3-13-5-6(10)11-2-12-7(5)14/h2-4H,1,9H2,(H,15,16)(H2,10,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0219 kcal/mol

Physical Properties
Molecular Weight: 222.208 g/mol	logS: -1.08529	SlogP: -0.9132	Reactive groups: 0

Topological Properties
Globularity: 0.0662996	Sterimol/B1: 2.55914	Sterimol/B2: 3.068	Sterimol/B3: 3.22678
Sterimol/B4: 6.37406	Sterimol/L: 12.894

Surface and Volume Properties
Accessible surface: 407.207	Positive charged surface: 303.649	Negative charged surface: 103.558	Volume: 188.125
Hydrophobic surface: 112.304	Hydrophilic surface: 294.903

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01771402
IBS-ZINC01555631