MMsINC Database Search


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MMsINC code: MMs02815897

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

O=C1N(CC)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.777 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -1.01554	SlogP: 0.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0733569	Sterimol/B1: 2.05998	Sterimol/B2: 2.65743	Sterimol/B3: 3.41025
Sterimol/B4: 6.65079	Sterimol/L: 11.1682

Surface and Volume Properties
Accessible surface: 397.3	Positive charged surface: 317.93	Negative charged surface: 79.3706	Volume: 190.75
Hydrophobic surface: 288.795	Hydrophilic surface: 108.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.