MMsINC Database Search


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

MMsINC code: MMs00613457

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N\N=C/c1cccnc1)c1c2[nH]c3CCCCc3c2ccc1

InChI:

InChI=1/C19H18N4O/c24-19(23-21-12-13-5-4-10-20-11-13)16-8-3-7-15-14-6-1-2-9-17(14)22-18(15)16/h3-5,7-8,10-12,22H,1-2,6,9H2,(H,23,24)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.764 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -3.65872	SlogP: 3.20554	Reactive groups: 0

Topological Properties
Globularity: 0.0243535	Sterimol/B1: 2.10411	Sterimol/B2: 2.45077	Sterimol/B3: 3.87209
Sterimol/B4: 6.79037	Sterimol/L: 17.1302

Surface and Volume Properties
Accessible surface: 557.175	Positive charged surface: 392.973	Negative charged surface: 159.345	Volume: 309.5
Hydrophobic surface: 443.116	Hydrophilic surface: 114.059

Pharmacophoric Properties
Hydrogen bond donors: 2	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.