MMsINC Database Search


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

MMsINC code: MMs01857134

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O(CCNc1ncnc2c1[nH]c1c2cc(cc1)C)C

InChI:

InChI=1/C14H16N4O/c1-9-3-4-11-10(7-9)12-13(18-11)14(17-8-16-12)15-5-6-19-2/h3-4,7-8,18H,5-6H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2521 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -3.1174	SlogP: 2.47782	Reactive groups: 0

Topological Properties
Globularity: 0.0175731	Sterimol/B1: 2.83973	Sterimol/B2: 2.9798	Sterimol/B3: 4.16702
Sterimol/B4: 6.02338	Sterimol/L: 16.3083

Surface and Volume Properties
Accessible surface: 515.117	Positive charged surface: 383.069	Negative charged surface: 126.42	Volume: 252.75
Hydrophobic surface: 403.468	Hydrophilic surface: 111.649

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.