MMsINC Database Search


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

MMsINC code: MMs02803126

Type: Neutral
Formula: C₁₃H₁₇N₇O₂

SMILES:

O=C(NC1CCCC1)C=1N=Nc2n(cnc2C(=O)NC)C=1N

InChI:

InChI=1/C13H17N7O2/c1-15-12(21)9-11-19-18-8(10(14)20(11)6-16-9)13(22)17-7-4-2-3-5-7/h6-7H,2-5,14H2,1H3,(H,15,21)(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0465 kcal/mol

Physical Properties
Molecular Weight: 303.326 g/mol	logS: -2.22393	SlogP: 0.4836	Reactive groups: 0

Topological Properties
Globularity: 0.0319985	Sterimol/B1: 2.21154	Sterimol/B2: 3.38009	Sterimol/B3: 3.64088
Sterimol/B4: 7.03502	Sterimol/L: 17.5878

Surface and Volume Properties
Accessible surface: 539.842	Positive charged surface: 396.333	Negative charged surface: 143.509	Volume: 271.5
Hydrophobic surface: 397.081	Hydrophilic surface: 142.761

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.