MMsINC Database Search


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MMsINC code: MMs00078026

Type: Neutral
Formula: C₁₁H₁₇N₅O₂

SMILES:

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

InChI:

InChI=1/C11H17N5O2/c1-6-16-7-8(12-10(16)13(2)3)14(4)11(18)15(5)9(7)17/h6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3902 kcal/mol

Physical Properties
Molecular Weight: 251.29 g/mol	logS: -1.54469	SlogP: 0.8772	Reactive groups: 0

Topological Properties
Globularity: 0.110574	Sterimol/B1: 2.49458	Sterimol/B2: 2.55206	Sterimol/B3: 4.54137
Sterimol/B4: 7.90574	Sterimol/L: 12.5285

Surface and Volume Properties
Accessible surface: 464.196	Positive charged surface: 397.769	Negative charged surface: 66.4274	Volume: 240.875
Hydrophobic surface: 362.07	Hydrophilic surface: 102.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.