MMsINC Database Search


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

MMsINC code: MMs02629463

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1C(c2[nH]c3c(n2)cccc3)=C(N)N(C1CC)c1ccccc1

InChI:

InChI=1/C19H18N4O/c1-2-15-17(24)16(18(20)23(15)12-8-4-3-5-9-12)19-21-13-10-6-7-11-14(13)22-19/h3-11,15H,2,20H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1059 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.66916	SlogP: 3.0581	Reactive groups: 1

Topological Properties
Globularity: 0.0487367	Sterimol/B1: 2.67102	Sterimol/B2: 2.74178	Sterimol/B3: 4.36973
Sterimol/B4: 6.47648	Sterimol/L: 16.7915

Surface and Volume Properties
Accessible surface: 554.8	Positive charged surface: 348.916	Negative charged surface: 205.883	Volume: 311
Hydrophobic surface: 431.697	Hydrophilic surface: 123.103

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.