MMsINC Database Search


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

MMsINC code: MMs00129831

Type: Neutral
Formula: C₁₂H₁₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC1CC1)C

InChI:

InChI=1/C12H15N5O3/c1-15-10-9(11(19)16(2)12(15)20)17(6-13-10)5-8(18)14-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.4274 kcal/mol

Physical Properties
Molecular Weight: 277.284 g/mol	logS: -1.41328	SlogP: 0.0699	Reactive groups: 0

Topological Properties
Globularity: 0.0674487	Sterimol/B1: 2.56705	Sterimol/B2: 3.48758	Sterimol/B3: 4.30483
Sterimol/B4: 6.37089	Sterimol/L: 14.6069

Surface and Volume Properties
Accessible surface: 504.089	Positive charged surface: 383.404	Negative charged surface: 120.685	Volume: 251.25
Hydrophobic surface: 330.209	Hydrophilic surface: 173.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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.