MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02247340

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5121 kcal/mol

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

Topological Properties
Globularity: 0.0679052	Sterimol/B1: 2.09275	Sterimol/B2: 3.76216	Sterimol/B3: 3.93452
Sterimol/B4: 4.84223	Sterimol/L: 11.4944

Surface and Volume Properties
Accessible surface: 382.553	Positive charged surface: 286.715	Negative charged surface: 95.8377	Volume: 189.375
Hydrophobic surface: 266.126	Hydrophilic surface: 116.427

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.