MMsINC Database Search


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

MMsINC code: MMs02472360

Type: Neutral
Formula: C₁₄H₁₄N₆O

SMILES:

O=C(Nc1ncnc2[nH]cnc12)C(N)Cc1ccccc1

InChI:

InChI=1/C14H14N6O/c15-10(6-9-4-2-1-3-5-9)14(21)20-13-11-12(17-7-16-11)18-8-19-13/h1-5,7-8,10H,6,15H2,(H2,16,17,18,19,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8085 kcal/mol

Physical Properties
Molecular Weight: 282.307 g/mol	logS: -3.50602	SlogP: 0.86137	Reactive groups: 0

Topological Properties
Globularity: 0.0259028	Sterimol/B1: 2.97452	Sterimol/B2: 3.19724	Sterimol/B3: 3.82752
Sterimol/B4: 5.59882	Sterimol/L: 16.1446

Surface and Volume Properties
Accessible surface: 514.705	Positive charged surface: 361.976	Negative charged surface: 152.729	Volume: 259.75
Hydrophobic surface: 319.395	Hydrophilic surface: 195.31

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02472361
NCID-ZINC05542017