MMsINC Database Search


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MMsINC code: MMs00089326

Type: Neutral
Formula: C₁₅H₁₈N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C(C)c1ccccc1)NN)C

InChI:

InChI=1/C15H18N6O2/c1-9(10-7-5-4-6-8-10)21-11-12(17-14(21)18-16)19(2)15(23)20(3)13(11)22/h4-9H,16H2,1-3H3,(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1073 kcal/mol

Physical Properties
Molecular Weight: 314.349 g/mol	logS: -3.08599	SlogP: 1.5153	Reactive groups: 0

Topological Properties
Globularity: 0.182062	Sterimol/B1: 2.2958	Sterimol/B2: 5.09076	Sterimol/B3: 5.5116
Sterimol/B4: 6.38611	Sterimol/L: 12.7375

Surface and Volume Properties
Accessible surface: 526.406	Positive charged surface: 371.283	Negative charged surface: 155.124	Volume: 290.875
Hydrophobic surface: 350.388	Hydrophilic surface: 176.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.