MMsINC Database Search


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

MMsINC code: MMs00102728

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N1CCCCC1)C

InChI:

InChI=1/C12H17N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8947 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -2.07762	SlogP: 1.0418	Reactive groups: 0

Topological Properties
Globularity: 0.0362955	Sterimol/B1: 1.969	Sterimol/B2: 2.73933	Sterimol/B3: 3.39586
Sterimol/B4: 7.12345	Sterimol/L: 14.6094

Surface and Volume Properties
Accessible surface: 478.069	Positive charged surface: 390.207	Negative charged surface: 87.8629	Volume: 242.875
Hydrophobic surface: 343.781	Hydrophilic surface: 134.288

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.