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MMsINC code: MMs03312991

Type: Neutral
Formula: C₁₂H₁₆N₆O₂

SMILES:

O=C(N(O)C1CC(n2c3ncnc(N)c3nc2)CC1)C

InChI:

InChI=1/C12H16N6O2/c1-7(19)18(20)9-3-2-8(4-9)17-6-16-10-11(13)14-5-15-12(10)17/h5-6,8-9,20H,2-4H2,1H3,(H2,13,14,15)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1258 kcal/mol

Physical Properties
Molecular Weight: 276.3 g/mol	logS: -2.13556	SlogP: 0.8353	Reactive groups: 0

Topological Properties
Globularity: 0.0811746	Sterimol/B1: 2.21982	Sterimol/B2: 2.84263	Sterimol/B3: 4.05679
Sterimol/B4: 5.81232	Sterimol/L: 14.8869

Surface and Volume Properties
Accessible surface: 484.645	Positive charged surface: 358.993	Negative charged surface: 125.652	Volume: 250.25
Hydrophobic surface: 264.654	Hydrophilic surface: 219.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.