MMsINC Database Search


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MMsINC code: MMs02303419

Type: Neutral
Formula: C₉H₁₀N₄O₂

SMILES:

O(C(=O)Cn1c2ncncc2nc1)CC

InChI:

InChI=1/C9H10N4O2/c1-2-15-8(14)4-13-6-12-7-3-10-5-11-9(7)13/h3,5-6H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1563 kcal/mol

Physical Properties
Molecular Weight: 206.205 g/mol	logS: -2.10133	SlogP: 0.6558	Reactive groups: 1

Topological Properties
Globularity: 0.0639801	Sterimol/B1: 2.90391	Sterimol/B2: 3.41334	Sterimol/B3: 4.12475
Sterimol/B4: 4.99335	Sterimol/L: 13.553

Surface and Volume Properties
Accessible surface: 414.141	Positive charged surface: 319.348	Negative charged surface: 94.7937	Volume: 187.375
Hydrophobic surface: 268.724	Hydrophilic surface: 145.417

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

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.