MMsINC Database Search


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MMsINC code: MMs01690934

Type: Neutral
Formula: C₁₃H₁₈N₈O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)Cc1nnnn1CCCC)C

InChI:

InChI=1/C13H18N8O2/c1-4-5-6-21-9(15-16-17-21)7-20-8-14-11-10(20)12(22)19(3)13(23)18(11)2/h8H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.96594 kcal/mol

Physical Properties
Molecular Weight: 318.341 g/mol	logS: -1.17684	SlogP: 0.8926	Reactive groups: 0

Topological Properties
Globularity: 0.0564483	Sterimol/B1: 2.46261	Sterimol/B2: 4.53936	Sterimol/B3: 4.92374
Sterimol/B4: 5.06658	Sterimol/L: 15.846

Surface and Volume Properties
Accessible surface: 533.651	Positive charged surface: 378.711	Negative charged surface: 121.125	Volume: 287.625
Hydrophobic surface: 380.361	Hydrophilic surface: 153.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.