MMsINC Database Search


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MMsINC code: MMs03203309

Type: Neutral
Formula: C₁₁H₁₇N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)N=NN(C)C)C

InChI:

InChI=1/C11H17N7O2/c1-6-18-7-8(12-10(18)13-14-15(2)3)16(4)11(20)17(5)9(7)19/h6H2,1-5H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.437971 kcal/mol

Physical Properties
Molecular Weight: 279.304 g/mol	logS: -1.45909	SlogP: 1.3715	Reactive groups: 0

Topological Properties
Globularity: 0.0351127	Sterimol/B1: 2.06107	Sterimol/B2: 2.54711	Sterimol/B3: 3.60045
Sterimol/B4: 8.38879	Sterimol/L: 14.7785

Surface and Volume Properties
Accessible surface: 515.35	Positive charged surface: 428.525	Negative charged surface: 86.8257	Volume: 256.875
Hydrophobic surface: 397.193	Hydrophilic surface: 118.157

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.