MMsINC Database Search


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MMsINC code: MMs02677484

Type: Neutral
Formula: C₁₁H₁₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(N)c(nc12)C(=O)N(C)C)C

InChI:

InChI=1/C11H14N6O3/c1-15(2)9(18)5-7(12)14-8-6(13-5)10(19)17(4)11(20)16(8)3/h1-4H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7074 kcal/mol

Physical Properties
Molecular Weight: 278.272 g/mol	logS: 0.10098	SlogP: -0.5976	Reactive groups: 0

Topological Properties
Globularity: 0.0626093	Sterimol/B1: 2.35423	Sterimol/B2: 3.23738	Sterimol/B3: 4.11161
Sterimol/B4: 7.12505	Sterimol/L: 13.3723

Surface and Volume Properties
Accessible surface: 478.901	Positive charged surface: 383.239	Negative charged surface: 95.662	Volume: 242.375
Hydrophobic surface: 284.255	Hydrophilic surface: 194.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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.