MMsINC Database Search


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

MMsINC code: MMs02336128

Type: Neutral
Formula: C₁₄H₁₃N₅O

SMILES:

O=C(Nc1ncn(c-2ncnc1-2)Cc1ccccc1)C

InChI:

InChI=1/C14H13N5O/c1-10(20)18-13-12-14(16-8-15-12)19(9-17-13)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3609 kcal/mol

Physical Properties
Molecular Weight: 267.292 g/mol	logS: -3.65456	SlogP: 2.051	Reactive groups: 0

Topological Properties
Globularity: 0.103701	Sterimol/B1: 2.98453	Sterimol/B2: 3.36861	Sterimol/B3: 4.69248
Sterimol/B4: 6.93774	Sterimol/L: 14.3035

Surface and Volume Properties
Accessible surface: 482.996	Positive charged surface: 297.436	Negative charged surface: 185.56	Volume: 253.125
Hydrophobic surface: 350.336	Hydrophilic surface: 132.66

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.