MMsINC Database Search


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MMsINC code: MMs02803178

Type: Neutral
Formula: C₁₂H₁₆N₆O₂

SMILES:

O=C1n2c(N=NN1CCC)c(nc2)C(=O)N1CCCC1

InChI:

InChI=1/C12H16N6O2/c1-2-5-18-12(20)17-8-13-9(10(17)14-15-18)11(19)16-6-3-4-7-16/h8H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9582 kcal/mol

Physical Properties
Molecular Weight: 276.3 g/mol	logS: -1.92103	SlogP: 1.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0265199	Sterimol/B1: 2.46267	Sterimol/B2: 3.34483	Sterimol/B3: 3.59084
Sterimol/B4: 4.73969	Sterimol/L: 16.7331

Surface and Volume Properties
Accessible surface: 505.396	Positive charged surface: 358.706	Negative charged surface: 146.691	Volume: 251.875
Hydrophobic surface: 408.88	Hydrophilic surface: 96.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.