MMsINC Database Search


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MMsINC code: MMs00485224

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

O=C1NC(C)C(=O)NC1Cc1nc[nH]c1

InChI:

InChI=1/C9H12N4O2/c1-5-8(14)13-7(9(15)12-5)2-6-3-10-4-11-6/h3-5,7H,2H2,1H3,(H,10,11)(H,12,15)(H,13,14)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4213 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -0.99824	SlogP: -1.04473	Reactive groups: 0

Topological Properties
Globularity: 0.14528	Sterimol/B1: 2.47426	Sterimol/B2: 2.49401	Sterimol/B3: 4.54204
Sterimol/B4: 5.88988	Sterimol/L: 11.5027

Surface and Volume Properties
Accessible surface: 390.1	Positive charged surface: 267.297	Negative charged surface: 122.803	Volume: 188.625
Hydrophobic surface: 181.153	Hydrophilic surface: 208.947

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00485225
BACHEM-ZINC04899707